Basic Information
Formula
TaMn2O3
MP-ID
mp-31900
Elements
3
Sites
6
Density
8.1243
g/cm³
Volume
69.25
ų
Cell a
5.1024
Å
Cell b
5.1024
Å
Cell c
3.0715
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6/mmm
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 21)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 20.09 | 4.4188 | 45.2 | (1,0,-1,0) |
| 29.07 | 3.0715 | 8.1 | (0,0,0,1) |
| 35.18 | 2.5512 | 81.7 | (2,-1,-1,0) |
| 35.60 | 2.5221 | 100.0 | (1,0,-1,1) |
| 40.84 | 2.2094 | 21.0 | (2,0,-2,0) |
| 46.26 | 1.9625 | 3.0 | (2,-1,-1,1) |
| 50.91 | 1.7936 | 58.2 | (2,0,-2,1) |
| 54.98 | 1.6702 | 7.7 | (3,-1,-2,0) |
| 60.26 | 1.5357 | 8.0 | (0,0,0,2) |
| 63.12 | 1.4730 | 14.7 | (3,0,-3,0) |
| 63.39 | 1.4673 | 37.8 | (3,-1,-2,1) |
| 64.21 | 1.4506 | 5.0 | (1,0,-1,2) |
| 70.97 | 1.3281 | 1.2 | (3,0,-3,1) |
| 71.74 | 1.3158 | 20.0 | (2,-1,-1,2) |
| 74.36 | 1.2756 | 12.4 | (4,-2,-2,0) |
| 75.37 | 1.2610 | 6.5 | (2,0,-2,2) |
| 77.96 | 1.2256 | 3.1 | (4,-1,-3,0) |
| 81.75 | 1.1781 | 2.5 | (4,-2,-2,1) |
| 85.26 | 1.1383 | 16.9 | (4,-1,-3,1) |
| 85.99 | 1.1305 | 5.0 | (3,-1,-2,2) |
| 88.51 | 1.1047 | 2.2 | (4,0,-4,0) |
Energy Properties
Formation Energy/atom
-1.31636
eV/atom
Energy/atom
-8.82217
eV/atom
Energy above Hull
1.0065
eV/atom
Uncorrected Energy
-7.9227
eV/atom
Volume/atom
11.54
ų
c/a Ratio
0.6020
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
8.6289
μB
Mag. Ordering
FiM
Mag. Sites
3
Magnetization/Volume
0.124600
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.318
Family
O-rich Multi-Component
Matrix Element
O · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31900
Reference Citation
The crystal structure and related material properties of TaMn2O3 were obtained from the Materials Project database (MP-ID: mp-31900, 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_TaMn2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10243806
_cell_length_b 5.10243806
_cell_length_c 3.07148600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000079
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaMn2O3
_chemical_formula_sum 'Ta1 Mn2 O3'
_cell_volume 69.25237170
_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
Ta Ta0 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn1 1 0.66666700 0.33333300 0.50000000 1.0
Mn Mn2 1 0.33333300 0.66666700 0.50000000 1.0
O O3 1 0.00000000 0.50000000 0.00000000 1.0
O O4 1 0.50000000 0.50000000 0.00000000 1.0
O O5 1 0.50000000 0.00000000 0.00000000 1.0
