Ca3La5Mn7FeO24
高熵材料 HEAMP-ID: mp-938392 · Space group: P1 (#1)
Basic Information
Formula
Ca3La5Mn7FeO24
MP-ID
mp-938392
Elements
5
Sites
40
Density
5.7133
g/cm³
Volume
476.41
ų
Cell a
5.5307
Å
Cell b
7.7848
Å
Cell c
11.0652
Å
α Angle
89.91
°
β Angle
89.94
°
γ Angle
90.00
°
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 |
|---|---|---|---|
| 7.99 | 11.0652 | 7.5 | (0,0,1) |
| 11.37 | 7.7848 | 3.2 | (0,1,0) |
| 13.90 | 6.3718 | 2.2 | (0,1,1) |
| 13.92 | 6.3621 | 2.2 | (0,1,-1) |
| 16.02 | 5.5326 | 12.9 | (0,0,2) |
| 16.03 | 5.5307 | 2.2 | (1,0,0) |
| 17.92 | 4.9494 | 13.4 | (1,0,1) |
| 17.94 | 4.9449 | 13.3 | (1,0,-1) |
| 19.67 | 4.5132 | 1.0 | (0,1,2) |
| 19.69 | 4.5087 | 1.4 | (1,1,0) |
| 19.69 | 4.5087 | 1.3 | (1,-1,0) |
| 21.27 | 4.1781 | 1.3 | (1,1,1) |
| 21.28 | 4.1754 | 1.1 | (1,-1,-1) |
| 21.28 | 4.1753 | 1.2 | (1,-1,1) |
| 21.29 | 4.1727 | 1.4 | (1,1,-1) |
| 24.13 | 3.6884 | 1.0 | (0,0,3) |
| 24.23 | 3.6737 | 6.9 | (0,2,1) |
| 24.25 | 3.6700 | 6.9 | (0,2,-1) |
| 25.51 | 3.4919 | 1.1 | (1,1,-2) |
| 28.03 | 3.1831 | 3.1 | (1,2,0) |
| 28.03 | 3.1831 | 3.0 | (1,-2,0) |
| 29.08 | 3.0702 | 4.5 | (1,0,3) |
| 29.12 | 3.0670 | 4.5 | (1,0,-3) |
| 29.18 | 3.0607 | 1.2 | (1,2,1) |
Energy Properties
Formation Energy/atom
-1.45193
eV/atom
Energy/atom
-7.00323
eV/atom
Energy above Hull
1.4938
eV/atom
Uncorrected Energy
-6.2427
eV/atom
Volume/atom
11.91
ų
c/a Ratio
2.0007
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
30.0731
μB
Mag. Ordering
FM
Mag. Sites
8
Magnetization/Volume
0.063120
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000
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
9.5205
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
53.920%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0509
smaller = more stable mixing
VEC
4.350
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.583
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-938392
Reference Citation
The crystal structure and related material properties of Ca3La5Mn7FeO24 were obtained from the Materials Project database (MP-ID: mp-938392, 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_Ca3La5Mn7FeO24
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53071700
_cell_length_b 7.78477800
_cell_length_c 11.06517961
_cell_angle_alpha 89.90725594
_cell_angle_beta 89.93505202
_cell_angle_gamma 89.99963936
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3La5Mn7FeO24
_chemical_formula_sum 'Ca3 La5 Mn7 Fe1 O24'
_cell_volume 476.41484830
_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 0.53045400 0.25359900 0.75065700 1.0
Ca Ca1 1 0.53185700 0.75654500 0.74913300 1.0
Ca Ca2 1 0.96698900 0.00478200 0.24971800 1.0
La La3 1 0.02275400 0.49703900 0.74954900 1.0
La La4 1 0.02351400 0.99615100 0.75004000 1.0
La La5 1 0.47551200 0.24185500 0.25065500 1.0
La La6 1 0.47981000 0.75198500 0.24932000 1.0
La La7 1 0.97739000 0.50284700 0.25085200 1.0
Mn Mn8 1 0.99954000 0.24753000 0.99867100 1.0
Mn Mn9 1 0.00064300 0.75192900 0.99867500 1.0
Mn Mn10 1 0.00116800 0.75253800 0.50092600 1.0
Mn Mn11 1 0.49929900 0.00016500 0.50132900 1.0
Mn Mn12 1 0.49968000 0.00033300 0.99784200 1.0
Mn Mn13 1 0.49993400 0.49987600 0.50282500 1.0
Mn Mn14 1 0.99912700 0.24733700 0.50192100 1.0
Fe Fe15 1 0.49995300 0.49952100 0.99613300 1.0
O O16 1 0.00835700 0.28599900 0.24846800 1.0
O O17 1 0.01345200 0.78778100 0.24910900 1.0
O O18 1 0.22032600 0.11058800 0.45841300 1.0
O O19 1 0.22326900 0.61336200 0.03993800 1.0
O O20 1 0.21650600 0.11364500 0.04185400 1.0
O O21 1 0.22649100 0.61290000 0.45998600 1.0
O O22 1 0.27228200 0.36107100 0.96015900 1.0
O O23 1 0.27376700 0.36309400 0.54017100 1.0
O O24 1 0.27526700 0.85873400 0.95775400 1.0
O O25 1 0.27893400 0.86131500 0.54195300 1.0
O O26 1 0.48675000 0.03936400 0.75204600 1.0
O O27 1 0.48896200 0.53987500 0.74634100 1.0
O O28 1 0.50692400 0.46355400 0.25436400 1.0
O O29 1 0.51525500 0.96642100 0.24727000 1.0
O O30 1 0.72309100 0.13596600 0.46198000 1.0
O O31 1 0.72768400 0.13922000 0.03825600 1.0
O O32 1 0.73141300 0.63530300 0.45782900 1.0
O O33 1 0.73212200 0.63588400 0.04258000 1.0
O O34 1 0.77863100 0.38697600 0.96404200 1.0
O O35 1 0.77519400 0.38801100 0.53701600 1.0
O O36 1 0.77746600 0.88328700 0.96081200 1.0
O O37 1 0.77373800 0.88628300 0.53849200 1.0
O O38 1 0.98313100 0.21355600 0.75171300 1.0
O O39 1 0.98336300 0.71377800 0.75120800 1.0
