Basic Information
Formula
Ta2CrRu
MP-ID
mp-977425
Elements
3
Sites
4
Density
14.0451
g/cm³
Volume
60.88
ų
Cell a
4.4158
Å
Cell b
4.4158
Å
Cell c
4.4158
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
Stability
Yes
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 9)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 24.69 | 3.6054 | 2.3 | (1,1,1) |
| 28.59 | 3.1224 | 19.2 | (1,1,0) |
| 40.87 | 2.2079 | 100.0 | (2,1,1) |
| 48.34 | 1.8829 | 1.2 | (2,2,1) |
| 50.64 | 1.8027 | 5.8 | (2,2,2) |
| 59.18 | 1.5612 | 16.7 | (2,2,0) |
| 67.02 | 1.3964 | 7.8 | (3,2,1) |
| 74.43 | 1.2747 | 33.7 | (3,3,2) |
| 88.59 | 1.1039 | 11.1 | (4,2,2) |
Energy Properties
Formation Energy/atom
-0.25465
eV/atom
Energy/atom
-34.67504
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-34.6750
eV/atom
Volume/atom
15.22
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
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
243.884
GPa
GVRH
104.198
GPa
Young's Modulus E
273.626
GPa
Poisson Ratio ν
0.313
Pugh Ratio K/G
2.341
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.573
Lame λ
174.419
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ta · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.509
Family
Ta-rich Multi-Component
Matrix Element
Ta · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-977425
Reference Citation
The crystal structure and related material properties of Ta2CrRu were obtained from the Materials Project database (MP-ID: mp-977425, 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_Ta2CrRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41574934
_cell_length_b 4.41574934
_cell_length_c 4.41574934
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2CrRu
_chemical_formula_sum 'Ta2 Cr1 Ru1'
_cell_volume 60.88330774
_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
Ta Ta1 1 0.50000100 0.50000100 0.50000100 1.0
Cr Cr2 1 0.25000000 0.25000000 0.25000000 1.0
Ru Ru3 1 0.75000000 0.75000000 0.75000000 1.0
