TaGaFe2
弹性数据 ELAMP-ID: mp-867507 · Space group: Fm-3m (#225)
Basic Information
Formula
TaGaFe2
MP-ID
mp-867507
Elements
3
Sites
4
Density
11.9436
g/cm³
Volume
50.38
ų
Cell a
4.1456
Å
Cell b
4.1456
Å
Cell c
4.1456
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 26.33 | 3.3849 | 30.8 | (0,0,1) |
| 26.33 | 3.3849 | 30.8 | (0,1,0) |
| 26.33 | 3.3849 | 30.8 | (1,0,0) |
| 26.33 | 3.3849 | 30.8 | (1,1,1) |
| 30.49 | 2.9314 | 34.3 | (0,1,1) |
| 30.49 | 2.9314 | 34.3 | (1,0,1) |
| 30.50 | 2.9314 | 34.3 | (1,1,0) |
| 43.67 | 2.0728 | 100.0 | (1,-1,0) |
| 43.67 | 2.0728 | 100.0 | (0,1,-1) |
| 43.67 | 2.0728 | 100.0 | (1,0,-1) |
| 43.67 | 2.0728 | 100.0 | (1,1,2) |
| 43.67 | 2.0728 | 100.0 | (1,2,1) |
| 43.67 | 2.0728 | 100.0 | (2,1,1) |
| 51.71 | 1.7677 | 5.1 | (1,-1,1) |
| 51.71 | 1.7677 | 5.1 | (1,-1,-1) |
| 51.71 | 1.7677 | 5.1 | (1,0,2) |
| 51.71 | 1.7677 | 5.1 | (0,1,2) |
| 51.71 | 1.7677 | 5.1 | (0,2,1) |
| 51.71 | 1.7677 | 5.1 | (1,1,-1) |
| 51.71 | 1.7677 | 5.1 | (2,0,1) |
| 51.71 | 1.7677 | 5.1 | (1,2,2) |
| 51.71 | 1.7677 | 5.1 | (1,2,0) |
| 51.71 | 1.7677 | 5.1 | (2,1,2) |
| 51.71 | 1.7677 | 5.1 | (2,1,0) |
Energy Properties
Formation Energy/atom
-0.31245
eV/atom
Energy/atom
-8.27122
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-22.3551
eV/atom
Volume/atom
12.59
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Non-metal
Band Gap
0.060
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
222.560
GPa
GVRH
126.478
GPa
Young's Modulus E
319.005
GPa
Poisson Ratio ν
0.261
Pugh Ratio K/G
1.760
Vickers Hardness Est.
14.521
GPa
Ductility
Brittle
Anisotropy
0.034
Lame λ
138.241
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Fe · 0.500
Element Family
3d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0340
Homogeneous Poisson ν
0.2610
Debye Temperature
462.8
K
Sound Velocity
3,617.5
m/s
Homogeneity
0.2610
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-867507
Reference Citation
The crystal structure and related material properties of TaGaFe2 were obtained from the Materials Project database (MP-ID: mp-867507, 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_TaGaFe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14558241
_cell_length_b 4.14559159
_cell_length_c 4.14563503
_cell_angle_alpha 60.00075319
_cell_angle_beta 60.00069891
_cell_angle_gamma 60.00125802
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaGaFe2
_chemical_formula_sum 'Ta1 Ga1 Fe2'
_cell_volume 50.37986853
_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 0.74996855 0.75001037 0.75001949 1.0
Ga Ga1 1 0.25001300 0.24999134 0.24998953 1.0
Fe Fe2 1 0.00000692 -0.00000291 -0.00000453 1.0
Fe Fe3 1 0.50001154 0.50000120 0.49999552 1.0
