CaMn2O4
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1041061 · Space group: Cm (#8)
Basic Information
Formula
CaMn2O4
MP-ID
mp-1041061
Elements
3
Sites
42
Density
3.9454
g/cm³
Volume
540.29
ų
Cell a
6.5646
Å
Cell b
6.5646
Å
Cell c
15.5491
Å
α Angle
83.52
°
β Angle
83.52
°
γ Angle
54.38
°
Space Group
Cm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
mC
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 |
|---|---|---|---|
| 5.73 | 15.4235 | 1.9 | (0,0,1) |
| 11.47 | 7.7117 | 1.9 | (0,0,2) |
| 15.65 | 5.6640 | 1.4 | (1,1,1) |
| 16.64 | 5.3271 | 3.0 | (1,0,0) |
| 17.02 | 5.2092 | 29.4 | (1,1,-1) |
| 17.25 | 5.1412 | 60.1 | (0,0,3) |
| 17.29 | 5.1284 | 58.0 | (1,0,1) |
| 17.93 | 4.9470 | 1.5 | (1,0,-1) |
| 17.95 | 4.9421 | 1.2 | (1,1,2) |
| 19.69 | 4.5078 | 2.8 | (1,0,2) |
| 20.31 | 4.3726 | 1.7 | (1,1,-2) |
| 23.33 | 3.8122 | 1.0 | (1,0,3) |
| 27.47 | 3.2469 | 40.3 | (2,1,0) |
| 27.76 | 3.2138 | 45.8 | (1,0,4) |
| 29.41 | 3.0369 | 19.2 | (1,1,-4) |
| 29.79 | 2.9996 | 16.3 | (1,-1,0) |
| 30.68 | 2.9142 | 62.3 | (2,2,1) |
| 30.97 | 2.8879 | 100.0 | (2,1,3) |
| 31.07 | 2.8784 | 46.1 | (1,1,5) |
| 34.20 | 2.6219 | 62.8 | (2,1,-3) |
| 34.43 | 2.6046 | 16.3 | (2,2,-2) |
| 34.44 | 2.6044 | 77.5 | (1,0,-5) |
| 34.50 | 2.5994 | 74.1 | (2,0,-1) |
| 34.62 | 2.5908 | 70.4 | (1,-1,3) |
Energy Properties
Formation Energy/atom
-2.38409
eV/atom
Energy/atom
-8.11573
eV/atom
Energy above Hull
0.0638
eV/atom
Uncorrected Energy
-7.2466
eV/atom
Volume/atom
12.86
ų
c/a Ratio
2.3686
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
48.0014
μB
Mag. Ordering
FM
Mag. Sites
12
Magnetization/Volume
0.088840
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9557
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9457
J/mol·K
Ω Parameter
5.4429
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
50.296%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0400
smaller = more stable mixing
VEC
4.571
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.912
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8699
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.520
Family
O-rich Multi-Component
Matrix Element
O · 0.571
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1041061
Reference Citation
The crystal structure and related material properties of CaMn2O4 were obtained from the Materials Project database (MP-ID: mp-1041061, 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_CaMn2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56464298
_cell_length_b 6.56464298
_cell_length_c 15.54912230
_cell_angle_alpha 83.52045124
_cell_angle_beta 83.52045124
_cell_angle_gamma 54.37769200
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMn2O4
_chemical_formula_sum 'Ca6 Mn12 O24'
_cell_volume 540.29122640
_cell_formula_units_Z 6
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 0.17109500 0.17109500 0.95362900 1.0
Ca Ca1 1 0.50214100 0.50214100 0.62069100 1.0
Ca Ca2 1 0.49753000 0.49753000 0.00044900 1.0
Ca Ca3 1 0.83585300 0.83585300 0.28342100 1.0
Ca Ca4 1 0.16666200 0.16666200 0.71498700 1.0
Ca Ca5 1 0.49642700 0.49642700 0.37573800 1.0
Mn Mn6 1 0.17072500 0.67438700 0.83324400 1.0
Mn Mn7 1 0.66900300 0.66900300 0.82457300 1.0
Mn Mn8 1 0.49925700 0.99843200 0.49981100 1.0
Mn Mn9 1 0.67438700 0.17072500 0.83324400 1.0
Mn Mn10 1 0.83761100 0.83761100 0.66442400 1.0
Mn Mn11 1 0.99772900 0.99772900 0.49948800 1.0
Mn Mn12 1 0.83486000 0.33129500 0.16841400 1.0
Mn Mn13 1 0.99843200 0.49925700 0.49981100 1.0
Mn Mn14 1 0.33129500 0.83486000 0.16841400 1.0
Mn Mn15 1 0.16200400 0.16200400 0.33696000 1.0
Mn Mn16 1 0.32519800 0.32519800 0.17294800 1.0
Mn Mn17 1 0.82999900 0.82999900 0.04879600 1.0
O O18 1 0.35780200 0.35780200 0.90401800 1.0
O O19 1 0.49531000 0.49531000 0.76194600 1.0
O O20 1 0.35287400 0.81427400 0.89063600 1.0
O O21 1 0.81427400 0.35287400 0.89063600 1.0
O O22 1 0.55681200 0.98218500 0.75311200 1.0
O O23 1 0.69080100 0.69080100 0.57679400 1.0
O O24 1 0.98218500 0.55681200 0.75311200 1.0
O O25 1 0.84867400 0.84867400 0.91012600 1.0
O O26 1 0.69487600 0.12063900 0.57663800 1.0
O O27 1 0.82420800 0.82420800 0.43045300 1.0
O O28 1 0.97622900 0.97622900 0.75616400 1.0
O O29 1 0.12063900 0.69487600 0.57663800 1.0
O O30 1 0.87437900 0.30264900 0.42443200 1.0
O O31 1 0.02532000 0.02532000 0.24595700 1.0
O O32 1 0.30264900 0.87437900 0.42443200 1.0
O O33 1 0.17411100 0.17411100 0.56961600 1.0
O O34 1 0.15623100 0.15623100 0.09968300 1.0
O O35 1 0.02163900 0.44518800 0.25098600 1.0
O O36 1 0.30817800 0.30817800 0.42414400 1.0
O O37 1 0.44518800 0.02163900 0.25098600 1.0
O O38 1 0.16837400 0.64546400 0.10337200 1.0
O O39 1 0.50602700 0.50602700 0.23301100 1.0
O O40 1 0.64546400 0.16837400 0.10337200 1.0
O O41 1 0.65129800 0.65129800 0.09171100 1.0
