Ca3La5Mn7CrO24
High-Entropy Materials HEAMP-ID: mp-743745 · Space group: P1 (#1)
Basic Information
Formula
Ca3La5Mn7CrO24
MP-ID
mp-743745
Elements
5
Sites
40
Density
5.7307
g/cm³
Volume
473.85
ų
Cell a
5.5222
Å
Cell b
7.7641
Å
Cell c
11.0519
Å
α Angle
90.07
°
β Angle
90.04
°
γ Angle
90.02
°
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 |
|---|---|---|---|
| 8.00 | 11.0519 | 11.0 | (0,0,1) |
| 11.40 | 7.7641 | 6.9 | (0,1,0) |
| 13.93 | 6.3568 | 4.3 | (0,1,-1) |
| 13.95 | 6.3493 | 4.0 | (0,1,1) |
| 16.04 | 5.5259 | 3.4 | (0,0,2) |
| 16.05 | 5.5222 | 4.6 | (1,0,0) |
| 17.95 | 4.9413 | 3.7 | (1,0,-1) |
| 17.96 | 4.9384 | 3.3 | (1,0,1) |
| 19.71 | 4.5047 | 21.7 | (0,1,-2) |
| 19.73 | 4.5007 | 20.6 | (1,-1,0) |
| 19.73 | 4.4994 | 20.7 | (1,1,0) |
| 19.73 | 4.4994 | 21.4 | (0,1,2) |
| 21.31 | 4.1692 | 2.5 | (1,1,-1) |
| 21.32 | 4.1685 | 2.0 | (1,-1,1) |
| 21.32 | 4.1681 | 2.6 | (1,-1,-1) |
| 21.33 | 4.1654 | 2.3 | (1,1,1) |
| 22.76 | 3.9076 | 9.9 | (1,0,-2) |
| 22.77 | 3.9047 | 9.6 | (1,0,2) |
| 22.91 | 3.8820 | 11.9 | (0,2,0) |
| 24.16 | 3.6840 | 2.9 | (0,0,3) |
| 24.29 | 3.6641 | 1.4 | (0,2,-1) |
| 24.31 | 3.6612 | 1.2 | (0,2,1) |
| 25.51 | 3.4914 | 3.6 | (1,1,-2) |
| 25.52 | 3.4899 | 4.1 | (1,-1,2) |
Energy Properties
Formation Energy/atom
-2.85302
eV/atom
Energy/atom
-8.43390
eV/atom
Energy above Hull
0.1371
eV/atom
Uncorrected Energy
-7.6798
eV/atom
Volume/atom
11.85
ų
c/a Ratio
2.0014
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
27.9953
μB
Mag. Ordering
FM
Mag. Sites
8
Magnetization/Volume
0.059080
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
1.1579
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.6271
J/mol·K
Ω Parameter
12.1289
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
53.918%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0543
smaller = more stable mixing
VEC
4.300
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.465
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7195
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-743745
Reference Citation
The crystal structure and related material properties of Ca3La5Mn7CrO24 were obtained from the Materials Project database (MP-ID: mp-743745, 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
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Raw CIF Data
# generated using pymatgen
data_Ca3La5Mn7CrO24
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52222300
_cell_length_b 7.76407535
_cell_length_c 11.05186665
_cell_angle_alpha 90.07170651
_cell_angle_beta 90.04217398
_cell_angle_gamma 90.01710592
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3La5Mn7CrO24
_chemical_formula_sum 'Ca3 La5 Mn7 Cr1 O24'
_cell_volume 473.84776964
_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
Ca Ca0 1 0.46819000 0.24865000 0.25337900 1.0
Ca Ca1 1 0.46641000 0.25158900 0.75676100 1.0
Ca Ca2 1 0.03354100 0.75005700 0.00530600 1.0
La La3 1 0.97576400 0.24886500 0.49677300 1.0
La La4 1 0.97596200 0.25072900 0.99555300 1.0
La La5 1 0.52549900 0.74873000 0.24199900 1.0
La La6 1 0.52044100 0.75200800 0.75216700 1.0
La La7 1 0.02407900 0.75011000 0.50313700 1.0
Mn Mn8 1 0.99892000 0.00248100 0.75153300 1.0
Mn Mn9 1 0.50044000 0.49891300 0.00019300 1.0
Mn Mn10 1 0.50030900 0.00211600 0.00060900 1.0
Mn Mn11 1 0.50035200 0.49619600 0.49992300 1.0
Mn Mn12 1 0.00083300 0.49654300 0.24746000 1.0
Mn Mn13 1 0.00093500 0.00044700 0.24781600 1.0
Mn Mn14 1 0.99862800 0.50070600 0.75235000 1.0
Cr Cr15 1 0.50044400 0.00301200 0.49943400 1.0
O O16 1 0.99048300 0.75062700 0.28616500 1.0
O O17 1 0.98554400 0.75120300 0.78933500 1.0
O O18 1 0.78324300 0.95779400 0.11345300 1.0
O O19 1 0.77764500 0.95766100 0.61279500 1.0
O O20 1 0.77864000 0.54093900 0.11067900 1.0
O O21 1 0.77380900 0.54248200 0.61348200 1.0
O O22 1 0.72767000 0.45838000 0.36282600 1.0
O O23 1 0.72583700 0.04305300 0.35973700 1.0
O O24 1 0.72094600 0.45839800 0.86135600 1.0
O O25 1 0.72587400 0.04227000 0.85875500 1.0
O O26 1 0.51357900 0.24856900 0.03889300 1.0
O O27 1 0.51541100 0.25393700 0.54292300 1.0
O O28 1 0.49094900 0.74578100 0.46071700 1.0
O O29 1 0.48379900 0.75215800 0.96733900 1.0
O O30 1 0.26928200 0.95516500 0.63616300 1.0
O O31 1 0.27096800 0.96131700 0.13950100 1.0
O O32 1 0.27586400 0.53758500 0.13561800 1.0
O O33 1 0.26787800 0.54331900 0.63563600 1.0
O O34 1 0.22628900 0.46055800 0.38769500 1.0
O O35 1 0.22585700 0.46182200 0.88579300 1.0
O O36 1 0.21973200 0.03897000 0.38750200 1.0
O O37 1 0.22349200 0.03916900 0.88346600 1.0
O O38 1 0.01850200 0.24790600 0.21190500 1.0
O O39 1 0.01796000 0.24978400 0.71387200 1.0
