Ca7MgTiMn7O20
High-Entropy Materials HEAMP-ID: mp-1076207 · Space group: P1 (#1)
Basic Information
Formula
Ca7MgTiMn7O20
MP-ID
mp-1076207
Elements
5
Sites
144
Density
3.8346
g/cm³
Volume
1,831.38
ų
Cell a
10.9246
Å
Cell b
11.1745
Å
Cell c
16.9434
Å
α Angle
108.98
°
β Angle
109.21
°
γ Angle
90.50
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
aP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 5.89 | 15.0024 | 2.9 | (0,0,1) |
| 11.80 | 7.5012 | 29.0 | (0,0,2) |
| 16.92 | 5.2388 | 2.8 | (0,2,0) |
| 16.94 | 5.2327 | 5.4 | (0,2,-2) |
| 22.67 | 3.9227 | 14.2 | (2,-2,0) |
| 22.87 | 3.8887 | 14.3 | (2,2,-2) |
| 23.72 | 3.7506 | 16.3 | (0,0,4) |
| 23.86 | 3.7294 | 10.4 | (0,2,2) |
| 23.90 | 3.7229 | 10.0 | (0,2,-4) |
| 25.53 | 3.4890 | 2.0 | (2,-2,-2) |
| 25.72 | 3.4634 | 4.6 | (2,-2,2) |
| 25.74 | 3.4615 | 2.0 | (2,2,-4) |
| 25.88 | 3.4433 | 4.4 | (2,2,0) |
| 32.04 | 2.7935 | 84.1 | (0,4,-2) |
| 32.79 | 2.7309 | 100.0 | (4,0,-2) |
| 32.89 | 2.7231 | 56.8 | (2,-2,-4) |
| 33.08 | 2.7083 | 55.1 | (2,2,-6) |
| 33.20 | 2.6988 | 52.5 | (2,-2,4) |
| 33.30 | 2.6909 | 51.4 | (2,2,2) |
| 33.89 | 2.6453 | 10.6 | (0,2,4) |
| 33.94 | 2.6415 | 10.2 | (0,2,-6) |
| 34.84 | 2.5751 | 2.1 | (4,0,-4) |
| 35.92 | 2.5004 | 2.1 | (0,0,6) |
| 36.45 | 2.4647 | 2.0 | (2,-4,0) |
Energy Properties
Formation Energy/atom
-2.66485
eV/atom
Energy/atom
-7.84981
eV/atom
Energy above Hull
0.0897
eV/atom
Uncorrected Energy
-7.1438
eV/atom
Volume/atom
12.72
ų
c/a Ratio
1.5509
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
110.0000
μB
Mag. Ordering
FiM
Mag. Sites
28
Magnetization/Volume
0.060060
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.556
Element Family
Metalloid-Nonmetal
Solute Fraction
0.444
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1625
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.6649
J/mol·K
Ω Parameter
0.5447
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
52.215%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0810
smaller = more stable mixing
VEC
4.139
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-11.039
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7223
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1076207
Reference Citation
The crystal structure and related material properties of Ca7MgTiMn7O20 were obtained from the Materials Project database (MP-ID: mp-1076207, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
Loading 3D structure…
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Raw CIF Data
# generated using pymatgen
data_Ca7MgTiMn7O20
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.92458152
_cell_length_b 11.17449762
_cell_length_c 16.94339874
_cell_angle_alpha 108.98419167
_cell_angle_beta 109.21151176
_cell_angle_gamma 90.50018247
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca7MgTiMn7O20
_chemical_formula_sum 'Ca28 Mg4 Ti4 Mn28 O80'
_cell_volume 1831.37831239
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.30628016 0.06474601 0.60548785 1.0
Ca Ca1 1 0.30834293 0.56519038 0.60789759 1.0
Ca Ca2 1 0.80808159 0.06263047 0.60526125 1.0
Ca Ca3 1 0.80192739 0.55911077 0.11042714 1.0
Ca Ca4 1 0.80628108 0.56495991 0.60860255 1.0
Ca Ca5 1 0.19551215 0.43279282 0.38969994 1.0
Ca Ca6 1 0.20229563 0.43681308 0.89481263 1.0
Ca Ca7 1 0.19399353 0.93549812 0.38759738 1.0
Ca Ca8 1 0.19247860 0.94105134 0.89324711 1.0
Ca Ca9 1 0.69504803 0.43326555 0.39167344 1.0
Ca Ca10 1 0.68874096 0.42959924 0.89025962 1.0
Ca Ca11 1 0.69121171 0.93389163 0.38969002 1.0
Ca Ca12 1 0.69306213 0.93914112 0.88964829 1.0
Ca Ca13 1 0.05405958 0.29479528 0.11213031 1.0
Ca Ca14 1 0.05179684 0.29008749 0.60567349 1.0
Ca Ca15 1 0.05661599 0.79508627 0.60865057 1.0
Ca Ca16 1 0.55503345 0.29992550 0.11166669 1.0
Ca Ca17 1 0.55730033 0.29299814 0.60658065 1.0
Ca Ca18 1 0.54610108 0.78426505 0.11244549 1.0
Ca Ca19 1 0.55667836 0.79233001 0.60727980 1.0
Ca Ca20 1 0.44221845 0.20314176 0.38652729 1.0
Ca Ca21 1 0.44833863 0.20961808 0.89255310 1.0
Ca Ca22 1 0.44323819 0.70622548 0.38739164 1.0
Ca Ca23 1 0.43254477 0.70245371 0.88542247 1.0
Ca Ca24 1 0.94027896 0.20307289 0.38687136 1.0
Ca Ca25 1 0.94834825 0.20131962 0.89131658 1.0
Ca Ca26 1 0.95284319 0.70641674 0.39056930 1.0
Ca Ca27 1 0.94883548 0.70596753 0.89031673 1.0
Mg Mg28 1 0.28239062 0.08271223 0.12273490 1.0
Mg Mg29 1 0.27965408 0.58067999 0.11862642 1.0
Mg Mg30 1 0.77688938 0.08846428 0.12237709 1.0
Mg Mg31 1 0.03265703 0.78578227 0.12299477 1.0
Ti Ti32 1 0.01258151 0.99633535 0.00836209 1.0
Ti Ti33 1 0.00510504 0.50259935 0.99755688 1.0
Ti Ti34 1 0.50355783 0.00328480 0.00276640 1.0
Ti Ti35 1 0.75626759 0.75540711 0.00381961 1.0
Mn Mn36 1 0.00527867 0.99636916 0.49665069 1.0
Mn Mn37 1 0.00813722 0.49979033 0.49970124 1.0
Mn Mn38 1 0.50416295 0.99722053 0.49725666 1.0
Mn Mn39 1 0.50458486 0.50064307 0.00124339 1.0
Mn Mn40 1 0.50746514 0.49899911 0.49872326 1.0
Mn Mn41 1 0.26078544 0.25265919 0.00521852 1.0
Mn Mn42 1 0.25477915 0.25104200 0.49841228 1.0
Mn Mn43 1 0.26039759 0.75166662 0.00199031 1.0
Mn Mn44 1 0.25920754 0.75057588 0.50016113 1.0
Mn Mn45 1 0.75956939 0.24408842 0.00107934 1.0
Mn Mn46 1 0.75615119 0.24891038 0.49860257 1.0
Mn Mn47 1 0.75575686 0.74668926 0.49813642 1.0
Mn Mn48 1 0.09290935 0.08885803 0.24469515 1.0
Mn Mn49 1 0.10952960 0.10307458 0.75185432 1.0
Mn Mn50 1 0.10854122 0.59870456 0.24920175 1.0
Mn Mn51 1 0.10552518 0.59071382 0.74998710 1.0
Mn Mn52 1 0.59564646 0.08896083 0.24630614 1.0
Mn Mn53 1 0.61017809 0.09901353 0.74904914 1.0
Mn Mn54 1 0.59980274 0.59568573 0.24702329 1.0
Mn Mn55 1 0.61431730 0.59211844 0.75158077 1.0
Mn Mn56 1 0.35445994 0.40590048 0.24588148 1.0
Mn Mn57 1 0.35618456 0.40134539 0.74906134 1.0
Mn Mn58 1 0.33989023 0.89957206 0.24052474 1.0
Mn Mn59 1 0.36262301 0.91057872 0.75074789 1.0
Mn Mn60 1 0.85842170 0.40540145 0.25102954 1.0
Mn Mn61 1 0.85811244 0.40094196 0.75056918 1.0
Mn Mn62 1 0.85190435 0.90620487 0.24561247 1.0
Mn Mn63 1 0.86439632 0.90648616 0.75069072 1.0
O O64 1 0.12349047 0.12114349 0.48881537 1.0
O O65 1 0.12513486 0.13003317 0.98394358 1.0
O O66 1 0.12449302 0.61803662 0.48239605 1.0
O O67 1 0.12250823 0.62218783 0.97809342 1.0
O O68 1 0.62028133 0.11731611 0.48360918 1.0
O O69 1 0.62488832 0.11783670 0.98003399 1.0
O O70 1 0.62309457 0.61688421 0.48294647 1.0
O O71 1 0.62283724 0.62615992 0.98768631 1.0
O O72 1 0.16181200 0.39428796 0.03263590 1.0
O O73 1 0.13998808 0.38296518 0.51793198 1.0
O O74 1 0.17139134 0.90659180 0.02690145 1.0
O O75 1 0.14044754 0.88104799 0.51760052 1.0
O O76 1 0.64248057 0.37086218 0.01050868 1.0
O O77 1 0.63949459 0.38140910 0.51693044 1.0
O O78 1 0.66953716 0.90003129 0.02898787 1.0
O O79 1 0.63694449 0.87850855 0.51243426 1.0
O O80 1 0.37255356 0.11828141 0.48804690 1.0
O O81 1 0.37521339 0.11490979 0.98150249 1.0
O O82 1 0.37391913 0.61497813 0.48153253 1.0
O O83 1 0.36883189 0.61949331 0.97968410 1.0
O O84 1 0.87076991 0.11237813 0.48162870 1.0
O O85 1 0.87690241 0.10601344 0.98736819 1.0
O O86 1 0.87294254 0.61351232 0.48014883 1.0
O O87 1 0.86989373 0.60165662 0.97944896 1.0
O O88 1 0.39233007 0.38154083 0.01677937 1.0
O O89 1 0.38804536 0.38413067 0.51426439 1.0
O O90 1 0.40542888 0.88001489 0.01839278 1.0
O O91 1 0.39075820 0.88610039 0.51847575 1.0
O O92 1 0.89549269 0.37957201 0.01739133 1.0
O O93 1 0.88909997 0.38480895 0.51571357 1.0
O O94 1 0.92435547 0.86607846 0.02554046 1.0
O O95 1 0.88468455 0.87883581 0.50807054 1.0
O O96 1 0.10121087 0.10719821 0.13151181 1.0
O O97 1 0.07520710 0.09255474 0.63280125 1.0
O O98 1 0.09238049 0.61276081 0.12706024 1.0
O O99 1 0.08290431 0.60011700 0.62972001 1.0
O O100 1 0.59448346 0.10599393 0.12877991 1.0
O O101 1 0.58167450 0.09448355 0.63230497 1.0
O O102 1 0.59210873 0.58815877 0.13079869 1.0
O O103 1 0.58223258 0.59818805 0.62920499 1.0
O O104 1 0.45216898 0.40123795 0.36863963 1.0
O O105 1 0.44609147 0.40708588 0.86928911 1.0
O O106 1 0.43986064 0.90533010 0.36749027 1.0
O O107 1 0.46321384 0.90134231 0.87459946 1.0
O O108 1 0.95313552 0.39874158 0.37085446 1.0
O O109 1 0.96804289 0.39761109 0.87552684 1.0
O O110 1 0.95556208 0.90460193 0.36852632 1.0
O O111 1 0.96208345 0.90604746 0.87666771 1.0
O O112 1 0.33813581 0.26245930 0.12674893 1.0
O O113 1 0.33049043 0.28850495 0.63347524 1.0
O O114 1 0.33781760 0.75971365 0.12698974 1.0
O O115 1 0.33673329 0.78130060 0.63075541 1.0
O O116 1 0.82753997 0.26977846 0.12882438 1.0
O O117 1 0.83237162 0.27819150 0.62765690 1.0
O O118 1 0.84894883 0.76897242 0.12942819 1.0
O O119 1 0.83507081 0.78358715 0.62796085 1.0
O O120 1 0.19443596 0.21173291 0.36932440 1.0
O O121 1 0.19981483 0.21795406 0.87316447 1.0
O O122 1 0.20200190 0.72291234 0.37221401 1.0
O O123 1 0.20271178 0.72720588 0.87173750 1.0
O O124 1 0.69520990 0.21666732 0.36894507 1.0
O O125 1 0.70590022 0.21061158 0.86825451 1.0
O O126 1 0.68180402 0.71071685 0.36441839 1.0
O O127 1 0.71100546 0.72665505 0.87732016 1.0
O O128 1 0.40008199 0.07482324 0.23768917 1.0
O O129 1 0.42840929 0.08750876 0.75119403 1.0
O O130 1 0.40818731 0.57940257 0.23580036 1.0
O O131 1 0.42324499 0.56572433 0.75042056 1.0
O O132 1 0.89813690 0.08109001 0.23664084 1.0
O O133 1 0.92685892 0.08242987 0.75050016 1.0
O O134 1 0.91969671 0.57602321 0.24844048 1.0
O O135 1 0.91688810 0.57701060 0.75097274 1.0
O O136 1 0.16865149 0.42482915 0.24895449 1.0
O O137 1 0.17441329 0.41630243 0.75062129 1.0
O O138 1 0.14692169 0.90907485 0.23847563 1.0
O O139 1 0.17618779 0.94026048 0.75256434 1.0
O O140 1 0.66895696 0.43667861 0.25079679 1.0
O O141 1 0.66850020 0.41598562 0.75260058 1.0
O O142 1 0.66292293 0.91649599 0.24773686 1.0
O O143 1 0.67623354 0.93646171 0.75022420 1.0
