TaO3
传统材料 TRAMP-ID: mp-1001011 · Space group: Im-3 (#204)
Basic Information
Formula
TaO3
MP-ID
mp-1001011
Elements
2
Sites
16
Density
6.1459
g/cm³
Volume
247.43
ų
Cell a
6.8501
Å
Cell b
6.8501
Å
Cell c
6.8501
Å
α Angle
109.47
°
β Angle
109.47
°
γ Angle
109.47
°
Space Group
Im-3
Point Group
m-3
Crystal System
Cubic
Bravais Lattice
cI
Stability
No
Packing Fraction
0.6802
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 12)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 22.48 | 3.9549 | 100.0 | (1,1,-1) |
| 32.00 | 2.7965 | 55.5 | (2,0,0) |
| 39.46 | 2.2834 | 13.8 | (1,1,1) |
| 45.89 | 1.9774 | 19.9 | (2,2,-2) |
| 51.68 | 1.7687 | 41.8 | (3,1,-1) |
| 57.04 | 1.6146 | 23.0 | (2,2,0) |
| 66.92 | 1.3983 | 12.1 | (4,0,0) |
| 71.58 | 1.3183 | 19.4 | (3,1,1) |
| 76.11 | 1.2506 | 10.1 | (4,2,-2) |
| 80.56 | 1.1924 | 6.7 | (3,3,-1) |
| 84.95 | 1.1417 | 4.1 | (2,2,2) |
| 89.31 | 1.0969 | 9.0 | (5,1,-1) |
Energy Properties
Formation Energy/atom
-2.77875
eV/atom
Energy/atom
-9.45645
eV/atom
Energy above Hull
0.1495
eV/atom
Uncorrected Energy
-8.9412
eV/atom
Volume/atom
15.46
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
3.9991
μB
Mag. Ordering
FM
Mag. Sites
3
Magnetization/Volume
0.016160
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.622
Family
Binary Alloy
Matrix Element
O · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1001011
Reference Citation
The crystal structure and related material properties of TaO3 were obtained from the Materials Project database (MP-ID: mp-1001011, 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_TaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85004790
_cell_length_b 6.85004790
_cell_length_c 6.85004790
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaO3
_chemical_formula_sum 'Ta4 O12'
_cell_volume 247.43374859
_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
Ta Ta0 1 0.50000000 0.00000000 0.00000000 1.0
Ta Ta1 1 0.00000000 0.50000000 0.00000000 1.0
Ta Ta2 1 0.50000000 0.50000000 0.50000000 1.0
Ta Ta3 1 0.00000000 0.00000000 0.50000000 1.0
O O4 1 0.98838500 0.74430300 0.24408200 1.0
O O5 1 0.25569700 0.75591800 0.01161500 1.0
O O6 1 0.49977900 0.25569700 0.24408200 1.0
O O7 1 0.75591800 0.01161500 0.25569700 1.0
O O8 1 0.74430300 0.75591800 0.50022100 1.0
O O9 1 0.24408200 0.49977900 0.25569700 1.0
O O10 1 0.75591800 0.50022100 0.74430300 1.0
O O11 1 0.25569700 0.24408200 0.49977900 1.0
O O12 1 0.24408200 0.98838500 0.74430300 1.0
O O13 1 0.50022100 0.74430300 0.75591800 1.0
O O14 1 0.74430300 0.24408200 0.98838500 1.0
O O15 1 0.01161500 0.25569700 0.75591800 1.0
