Basic Information
Formula
Ta8Cr3O24
MP-ID
mp-863412
Elements
3
Sites
35
Density
7.7851
g/cm³
Volume
423.94
ų
Cell a
10.4417
Å
Cell b
10.4417
Å
Cell c
10.4417
Å
α Angle
142.34
°
β Angle
142.15
°
γ Angle
54.47
°
Space Group
Imm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oI
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 |
|---|---|---|---|
| 9.53 | 9.2843 | 5.3 | (1,1,-1) |
| 13.92 | 6.3635 | 2.1 | (0,1,-1) |
| 13.98 | 6.3364 | 15.1 | (1,0,-1) |
| 18.57 | 4.7781 | 10.9 | (1,-1,0) |
| 19.12 | 4.6421 | 4.4 | (2,2,-2) |
| 19.43 | 4.5693 | 7.2 | (1,2,-2) |
| 19.47 | 4.5592 | 3.5 | (2,1,-2) |
| 20.91 | 4.2485 | 18.6 | (2,0,-1) |
| 26.31 | 3.3869 | 67.0 | (1,-1,1) |
| 26.44 | 3.3705 | 65.5 | (1,-1,-1) |
| 26.78 | 3.3295 | 4.8 | (3,1,-2) |
| 27.39 | 3.2564 | 11.0 | (2,3,-3) |
| 28.85 | 3.0948 | 1.7 | (3,3,-3) |
| 29.91 | 2.9870 | 5.1 | (1,-2,1) |
| 32.73 | 2.7361 | 2.5 | (1,3,-3) |
| 32.84 | 2.7274 | 2.3 | (3,1,-3) |
| 32.94 | 2.7188 | 1.8 | (0,3,-2) |
| 33.02 | 2.7124 | 3.2 | (3,0,-2) |
| 34.53 | 2.5975 | 100.0 | (4,2,-3) |
| 37.65 | 2.3891 | 31.8 | (2,-2,0) |
| 38.44 | 2.3419 | 8.0 | (4,1,-3) |
| 39.44 | 2.2846 | 6.6 | (2,4,-4) |
| 42.38 | 2.1327 | 3.7 | (2,-2,-1) |
| 42.56 | 2.1243 | 2.4 | (4,0,-2) |
Energy Properties
Formation Energy/atom
-3.04186
eV/atom
Energy/atom
-9.97460
eV/atom
Energy above Hull
0.0897
eV/atom
Uncorrected Energy
-9.3322
eV/atom
Volume/atom
12.11
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
10.0003
μB
Mag. Ordering
FM
Mag. Sites
3
Magnetization/Volume
0.023590
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.686
Element Family
N/A
Solute Fraction
0.314
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.593
Family
O-rich Multi-Component
Matrix Element
O · 0.686
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-863412
Reference Citation
The crystal structure and related material properties of Ta8Cr3O24 were obtained from the Materials Project database (MP-ID: mp-863412, 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_Ta8Cr3O24
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.44170052
_cell_length_b 10.44170052
_cell_length_c 10.44170052
_cell_angle_alpha 142.33612720
_cell_angle_beta 142.14644719
_cell_angle_gamma 54.46566152
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta8Cr3O24
_chemical_formula_sum 'Ta8 Cr3 O24'
_cell_volume 423.93765795
_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 0.32396400 0.82396400 0.50000000 1.0
Ta Ta1 1 0.15253100 0.65253100 0.50000000 1.0
Ta Ta2 1 0.50049000 0.00049000 0.50000000 1.0
Ta Ta3 1 0.08431700 0.08431700 0.00000000 1.0
Ta Ta4 1 0.91479300 0.91479300 0.00000000 1.0
Ta Ta5 1 0.42268800 0.42268800 0.00000000 1.0
Ta Ta6 1 0.83458200 0.33458200 0.50000000 1.0
Ta Ta7 1 0.67213900 0.17213900 0.50000000 1.0
Cr Cr8 1 0.25275200 0.25275200 0.00000000 1.0
Cr Cr9 1 0.74282500 0.74282500 0.00000000 1.0
Cr Cr10 1 0.00008700 0.50008700 0.50000000 1.0
O O11 1 0.48934800 0.27508200 0.78573400 1.0
O O12 1 0.99984500 0.80936900 0.80952400 1.0
O O13 1 0.16439000 0.97106300 0.80667300 1.0
O O14 1 0.27305800 0.58235000 0.69070900 1.0
O O15 1 0.44783700 0.75134800 0.69648800 1.0
O O16 1 0.05486000 0.75134800 0.30351200 1.0
O O17 1 0.89164100 0.58235000 0.30929100 1.0
O O18 1 0.38388500 0.08126400 0.30262100 1.0
O O19 1 0.21735500 0.91609600 0.30125900 1.0
O O20 1 0.33609300 0.53701200 0.20091900 1.0
O O21 1 0.67855500 0.89801800 0.21946300 1.0
O O22 1 0.16439000 0.35771800 0.19332700 1.0
O O23 1 0.33609300 0.13517500 0.79908100 1.0
O O24 1 0.83745900 0.63912200 0.80166300 1.0
O O25 1 0.67855500 0.45909200 0.78053700 1.0
O O26 1 0.77864300 0.08126400 0.69737900 1.0
O O27 1 0.61483700 0.91609600 0.69874100 1.0
O O28 1 0.11517200 0.41503200 0.70014000 1.0
O O29 1 0.95162300 0.25585500 0.69576800 1.0
O O30 1 0.56008700 0.25585500 0.30423200 1.0
O O31 1 0.71489200 0.41503200 0.29986000 1.0
O O32 1 0.83745900 0.03579600 0.19833700 1.0
O O33 1 0.99984500 0.19032100 0.19047600 1.0
O O34 1 0.48934800 0.70361400 0.21426600 1.0
