CaFe3O7
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1044389 · Space group: Pnma (#62)
Basic Information
Formula
CaFe3O7
MP-ID
mp-1044389
Elements
3
Sites
44
Density
3.3856
g/cm³
Volume
627.03
ų
Cell a
5.3317
Å
Cell b
10.4845
Å
Cell c
11.2169
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
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 |
|---|---|---|---|
| 15.80 | 5.6084 | 100.0 | (0,0,2) |
| 16.91 | 5.2423 | 1.0 | (0,2,0) |
| 20.29 | 4.3759 | 1.7 | (1,1,1) |
| 23.02 | 3.8642 | 3.3 | (1,0,2) |
| 23.23 | 3.8298 | 11.0 | (0,2,2) |
| 24.55 | 3.6258 | 29.7 | (1,1,2) |
| 25.11 | 3.5463 | 15.0 | (1,2,1) |
| 28.70 | 3.1105 | 98.3 | (1,2,2) |
| 29.17 | 3.0613 | 1.7 | (1,0,3) |
| 30.13 | 2.9661 | 2.5 | (0,3,2) |
| 30.42 | 2.9386 | 2.3 | (1,1,3) |
| 30.59 | 2.9229 | 23.1 | (1,3,0) |
| 31.63 | 2.8284 | 4.3 | (1,3,1) |
| 31.91 | 2.8042 | 8.3 | (0,0,4) |
| 33.07 | 2.7090 | 2.4 | (0,1,4) |
| 33.62 | 2.6659 | 15.8 | (2,0,0) |
| 33.91 | 2.6435 | 4.9 | (1,2,3) |
| 34.21 | 2.6211 | 12.5 | (0,4,0) |
| 34.58 | 2.5936 | 11.8 | (2,0,1) |
| 34.61 | 2.5920 | 11.8 | (1,3,2) |
| 36.19 | 2.4819 | 9.7 | (1,0,4) |
| 37.23 | 2.4151 | 5.4 | (1,1,4) |
| 37.89 | 2.3746 | 2.0 | (0,4,2) |
| 38.36 | 2.3466 | 1.1 | (2,1,2) |
Energy Properties
Formation Energy/atom
-1.55469
eV/atom
Energy/atom
-7.19572
eV/atom
Energy above Hull
0.2342
eV/atom
Uncorrected Energy
-6.1433
eV/atom
Volume/atom
14.25
ų
c/a Ratio
2.1038
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
48.0007
μB
Mag. Ordering
FiM
Mag. Sites
24
Magnetization/Volume
0.076550
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.636
Element Family
Metalloid-Nonmetal
Solute Fraction
0.364
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8600
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.1498
J/mol·K
Ω Parameter
2.2715
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
49.029%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9008
smaller = more stable mixing
VEC
4.909
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
1.983
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7828
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.401
Family
O-rich Multi-Component
Matrix Element
O · 0.636
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1044389
Reference Citation
The crystal structure and related material properties of CaFe3O7 were obtained from the Materials Project database (MP-ID: mp-1044389, 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…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_CaFe3O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33172900
_cell_length_b 10.48452300
_cell_length_c 11.21685500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaFe3O7
_chemical_formula_sum 'Ca4 Fe12 O28'
_cell_volume 627.02932091
_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 0.68555500 0.75000000 0.08187200 1.0
Ca Ca1 1 0.18555500 0.25000000 0.41812800 1.0
Ca Ca2 1 0.31444500 0.25000000 0.91812800 1.0
Ca Ca3 1 0.81444500 0.75000000 0.58187200 1.0
Fe Fe4 1 0.30529500 0.02447400 0.69032600 1.0
Fe Fe5 1 0.80529500 0.97552600 0.80967400 1.0
Fe Fe6 1 0.69470500 0.52447400 0.30967400 1.0
Fe Fe7 1 0.19470500 0.47552600 0.19032600 1.0
Fe Fe8 1 0.31284300 0.75000000 0.78406100 1.0
Fe Fe9 1 0.81284300 0.25000000 0.71593900 1.0
Fe Fe10 1 0.68715700 0.25000000 0.21593900 1.0
Fe Fe11 1 0.18715700 0.75000000 0.28406100 1.0
Fe Fe12 1 0.80529500 0.52447400 0.80967400 1.0
Fe Fe13 1 0.30529500 0.47552600 0.69032600 1.0
Fe Fe14 1 0.19470500 0.02447400 0.19032600 1.0
Fe Fe15 1 0.69470500 0.97552600 0.30967400 1.0
O O16 1 0.93234400 0.12074200 0.27534500 1.0
O O17 1 0.43234400 0.87925800 0.22465500 1.0
O O18 1 0.06765600 0.62074200 0.72465500 1.0
O O19 1 0.56765600 0.37925800 0.77534500 1.0
O O20 1 0.06765600 0.87925800 0.72465500 1.0
O O21 1 0.56765600 0.12074200 0.77534500 1.0
O O22 1 0.93234400 0.37925800 0.27534500 1.0
O O23 1 0.43234400 0.62074200 0.22465500 1.0
O O24 1 0.45255300 0.11905200 0.28161900 1.0
O O25 1 0.95255300 0.88094800 0.21838100 1.0
O O26 1 0.54744700 0.61905200 0.71838100 1.0
O O27 1 0.04744700 0.38094800 0.78161900 1.0
O O28 1 0.54744700 0.88094800 0.71838100 1.0
O O29 1 0.04744700 0.11905200 0.78161900 1.0
O O30 1 0.45255300 0.38094800 0.28161900 1.0
O O31 1 0.95255300 0.61905200 0.21838100 1.0
O O32 1 0.13582300 0.75000000 0.44215100 1.0
O O33 1 0.63582300 0.25000000 0.05784900 1.0
O O34 1 0.86417700 0.25000000 0.55784900 1.0
O O35 1 0.36417700 0.75000000 0.94215100 1.0
O O36 1 0.22011500 0.41789300 0.04163000 1.0
O O37 1 0.72011500 0.58210700 0.45837000 1.0
O O38 1 0.77988500 0.91789300 0.95837000 1.0
O O39 1 0.27988500 0.08210700 0.54163000 1.0
O O40 1 0.77988500 0.58210700 0.95837000 1.0
O O41 1 0.27988500 0.41789300 0.54163000 1.0
O O42 1 0.22011500 0.08210700 0.04163000 1.0
O O43 1 0.72011500 0.91789300 0.45837000 1.0
