Sr5Ca3Ti5Mn3O24
High-Entropy Materials HEAMP-ID: mp-1077659 · Space group: P1 (#1)
Basic Information
Formula
Sr5Ca3Ti5Mn3O24
MP-ID
mp-1077659
Elements
5
Sites
40
Density
4.7278
g/cm³
Volume
472.92
ų
Cell a
7.7663
Å
Cell b
7.8007
Å
Cell c
7.8063
Å
α Angle
90.00
°
β Angle
89.99
°
γ Angle
89.99
°
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 |
|---|---|---|---|
| 11.34 | 7.8063 | 2.9 | (0,0,1) |
| 11.34 | 7.8007 | 22.6 | (0,1,0) |
| 11.39 | 7.7663 | 6.0 | (1,0,0) |
| 16.06 | 5.5181 | 2.1 | (0,1,1) |
| 16.10 | 5.5062 | 2.1 | (1,0,1) |
| 16.10 | 5.5043 | 2.1 | (1,1,0) |
| 19.73 | 4.4989 | 1.0 | (1,1,1) |
| 19.74 | 4.4981 | 1.0 | (1,1,-1) |
| 19.74 | 4.4980 | 1.0 | (1,-1,1) |
| 25.52 | 3.4907 | 5.2 | (0,1,2) |
| 25.52 | 3.4905 | 5.2 | (0,1,-2) |
| 25.62 | 3.4765 | 5.2 | (2,1,0) |
| 25.63 | 3.4760 | 5.3 | (2,-1,0) |
| 32.45 | 2.7591 | 100.0 | (0,2,2) |
| 32.45 | 2.7588 | 100.0 | (0,2,-2) |
| 32.52 | 2.7531 | 99.1 | (2,0,2) |
| 32.53 | 2.7526 | 99.1 | (2,0,-2) |
| 32.53 | 2.7521 | 99.0 | (2,2,0) |
| 32.54 | 2.7516 | 98.9 | (2,-2,0) |
| 34.49 | 2.6002 | 3.9 | (0,3,0) |
| 34.55 | 2.5963 | 2.4 | (2,1,2) |
| 34.55 | 2.5960 | 2.3 | (2,-1,2) |
| 34.55 | 2.5958 | 2.4 | (2,1,-2) |
| 34.56 | 2.5956 | 2.4 | (2,-1,-2) |
Energy Properties
Formation Energy/atom
-3.13068
eV/atom
Energy/atom
-8.13552
eV/atom
Energy above Hull
0.0399
eV/atom
Uncorrected Energy
-7.5982
eV/atom
Volume/atom
11.82
ų
c/a Ratio
1.0052
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
9.1226
μB
Mag. Ordering
FM
Mag. Sites
3
Magnetization/Volume
0.019290
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2149
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.1006
J/mol·K
Ω Parameter
0.1023
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
54.844%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0852
smaller = more stable mixing
VEC
3.825
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-59.672
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7549
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1077659
Reference Citation
The crystal structure and related material properties of Sr5Ca3Ti5Mn3O24 were obtained from the Materials Project database (MP-ID: mp-1077659, 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_Sr5Ca3Ti5Mn3O24
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.76626600
_cell_length_b 7.80070717
_cell_length_c 7.80625317
_cell_angle_alpha 89.99524895
_cell_angle_beta 89.98912986
_cell_angle_gamma 89.98814526
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr5Ca3Ti5Mn3O24
_chemical_formula_sum 'Sr5 Ca3 Ti5 Mn3 O24'
_cell_volume 472.92127282
_cell_formula_units_Z 1
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
Sr Sr0 1 0.75483300 0.24822400 0.75156700 1.0
Sr Sr1 1 0.75478900 0.24822600 0.24835900 1.0
Sr Sr2 1 0.24521300 0.24842800 0.75167500 1.0
Sr Sr3 1 0.24535200 0.24813400 0.24831300 1.0
Sr Sr4 1 0.24501200 0.75171200 0.75193500 1.0
Ca Ca5 1 0.75751400 0.75286900 0.75324000 1.0
Ca Ca6 1 0.75844700 0.75280600 0.24659100 1.0
Ca Ca7 1 0.24177400 0.75299700 0.24705000 1.0
Ti Ti8 1 0.99915500 0.50429500 0.49851800 1.0
Ti Ti9 1 0.50152500 0.99753200 0.00081200 1.0
Ti Ti10 1 0.50139600 0.99736500 0.49917600 1.0
Ti Ti11 1 0.50146900 0.50247500 0.00087600 1.0
Ti Ti12 1 0.50080800 0.50266700 0.49908500 1.0
Mn Mn13 1 0.99982300 0.99842100 0.00046100 1.0
Mn Mn14 1 0.99966400 0.99899200 0.49935400 1.0
Mn Mn15 1 0.99961300 0.50208700 0.00034500 1.0
O O16 1 0.75307100 0.99453800 0.00083200 1.0
O O17 1 0.75315700 0.99476900 0.49908000 1.0
O O18 1 0.75314500 0.50520000 0.00087200 1.0
O O19 1 0.75096300 0.50413400 0.49906500 1.0
O O20 1 0.24673000 0.99595600 0.00246500 1.0
O O21 1 0.24671600 0.99609300 0.49771700 1.0
O O22 1 0.24660100 0.50403200 0.00235800 1.0
O O23 1 0.24881100 0.50343700 0.49823100 1.0
O O24 1 0.00000500 0.25047800 0.00037800 1.0
O O25 1 0.99934000 0.24698200 0.49910000 1.0
O O26 1 0.99538200 0.74942900 0.00424100 1.0
O O27 1 0.99763900 0.75269800 0.49782900 1.0
O O28 1 0.50072800 0.24962800 0.00083000 1.0
O O29 1 0.50075600 0.24961100 0.49917300 1.0
O O30 1 0.50166600 0.75024300 0.00180700 1.0
O O31 1 0.50161500 0.75004400 0.49831500 1.0
O O32 1 0.99529600 0.99470200 0.74957600 1.0
O O33 1 0.99995300 0.99125500 0.25050500 1.0
O O34 1 0.99727600 0.50441300 0.75297000 1.0
O O35 1 0.99920200 0.50566800 0.24718000 1.0
O O36 1 0.50197800 0.99615800 0.75035700 1.0
O O37 1 0.50086400 0.99520000 0.24967100 1.0
O O38 1 0.50187200 0.50363300 0.75027600 1.0
O O39 1 0.50084500 0.50447000 0.24981600 1.0
