Basic Information
Formula
CaMn3O6
MP-ID
mp-1016145
Elements
3
Sites
10
Density
4.2166
g/cm³
Volume
118.49
ų
Cell a
7.1408
Å
Cell b
7.1408
Å
Cell c
5.7291
Å
α Angle
88.41
°
β Angle
88.41
°
γ Angle
23.94
°
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 |
|---|---|---|---|
| 12.68 | 6.9827 | 14.3 | (1,1,0) |
| 15.47 | 5.7268 | 20.4 | (0,0,1) |
| 19.77 | 4.4910 | 94.1 | (1,1,1) |
| 20.33 | 4.3677 | 35.6 | (1,1,-1) |
| 25.51 | 3.4913 | 47.6 | (2,2,0) |
| 29.59 | 3.0193 | 50.2 | (2,2,1) |
| 30.36 | 2.9442 | 83.3 | (2,2,-1) |
| 30.86 | 2.8975 | 6.7 | (1,0,0) |
| 31.24 | 2.8634 | 60.5 | (0,0,2) |
| 33.49 | 2.6761 | 19.6 | (1,1,2) |
| 34.18 | 2.6233 | 18.1 | (1,1,-2) |
| 34.61 | 2.5916 | 7.4 | (1,0,1) |
| 34.78 | 2.5793 | 73.8 | (1,0,-1) |
| 35.94 | 2.4990 | 50.6 | (2,1,0) |
| 38.69 | 2.3276 | 6.3 | (3,3,0) |
| 39.11 | 2.3033 | 100.0 | (2,1,1) |
| 40.16 | 2.2455 | 14.3 | (2,2,2) |
| 41.34 | 2.1839 | 39.4 | (2,2,-2) |
| 41.46 | 2.1779 | 5.1 | (3,3,1) |
| 44.59 | 2.0321 | 24.1 | (3,2,0) |
| 44.62 | 2.0307 | 7.1 | (1,0,-2) |
| 47.15 | 1.9277 | 42.6 | (3,2,1) |
| 47.80 | 1.9028 | 13.9 | (3,2,-1) |
| 47.95 | 1.8972 | 37.7 | (2,1,2) |
Energy Properties
Formation Energy/atom
-2.13207
eV/atom
Energy/atom
-8.05001
eV/atom
Energy above Hull
0.1578
eV/atom
Uncorrected Energy
-7.1374
eV/atom
Volume/atom
11.85
ų
c/a Ratio
0.8023
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
11.0004
μB
Mag. Ordering
FM
Mag. Sites
3
Magnetization/Volume
0.092840
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
0.8979
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.4655
J/mol·K
Ω Parameter
6.6847
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
48.635%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0046
smaller = more stable mixing
VEC
4.700
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.670
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8173
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1016145
Reference Citation
The crystal structure and related material properties of CaMn3O6 were obtained from the Materials Project database (MP-ID: mp-1016145, 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_CaMn3O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14075331
_cell_length_b 7.14075331
_cell_length_c 5.72914296
_cell_angle_alpha 88.41002853
_cell_angle_beta 88.41002853
_cell_angle_gamma 23.94008685
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMn3O6
_chemical_formula_sum 'Ca1 Mn3 O6'
_cell_volume 118.49357959
_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 0.79883400 0.79883400 0.91760800 1.0
Mn Mn1 1 0.01938000 0.01938000 0.05588600 1.0
Mn Mn2 1 0.33929600 0.33929600 0.42480600 1.0
Mn Mn3 1 0.64238900 0.64238900 0.53623200 1.0
O O4 1 0.58749300 0.58749300 0.90516900 1.0
O O5 1 0.41904700 0.41904700 0.12189300 1.0
O O6 1 0.08339800 0.08339800 0.38146300 1.0
O O7 1 0.89641000 0.89641000 0.58465200 1.0
O O8 1 0.23180400 0.23180400 0.66576500 1.0
O O9 1 0.76726300 0.76726300 0.29286700 1.0
