Ta2Fe
Traditional Materials TRAMP-ID: mp-1102936 · Space group: P6_3/mcm (#193)
Basic Information
Formula
Ta2Fe
MP-ID
mp-1102936
Elements
2
Sites
12
Density
14.0591
g/cm³
Volume
197.36
ų
Cell a
4.8779
Å
Cell b
4.8779
Å
Cell c
9.5779
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mcm
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 18.53 | 4.7890 | 22.3 | (0,0,0,2) |
| 21.03 | 4.2244 | 8.8 | (1,0,-1,0) |
| 28.17 | 3.1680 | 11.1 | (1,0,-1,2) |
| 28.17 | 3.1680 | 5.6 | (1,-1,0,2) |
| 37.56 | 2.3945 | 48.2 | (0,0,0,4) |
| 38.07 | 2.3635 | 28.7 | (1,1,-2,1) |
| 38.07 | 2.3635 | 57.3 | (2,-1,-1,1) |
| 41.55 | 2.1733 | 100.0 | (2,-1,-1,2) |
| 42.81 | 2.1122 | 2.5 | (2,0,-2,0) |
| 42.81 | 2.1122 | 1.2 | (2,-2,0,0) |
| 43.44 | 2.0831 | 2.9 | (1,0,-1,4) |
| 46.88 | 1.9381 | 48.0 | (2,-1,-1,3) |
| 57.74 | 1.5967 | 1.4 | (3,-1,-2,0) |
| 57.75 | 1.5963 | 1.2 | (0,0,0,6) |
| 58.25 | 1.5840 | 3.1 | (2,0,-2,4) |
| 61.19 | 1.5147 | 1.8 | (3,-1,-2,2) |
| 61.56 | 1.5065 | 7.1 | (1,1,-2,5) |
| 61.56 | 1.5065 | 14.3 | (2,-1,-1,5) |
| 62.16 | 1.4933 | 2.0 | (1,0,-1,6) |
| 66.39 | 1.4081 | 17.8 | (3,0,-3,0) |
| 66.39 | 1.4081 | 8.9 | (3,-3,0,0) |
| 69.59 | 1.3509 | 2.8 | (3,0,-3,2) |
| 69.59 | 1.3509 | 1.4 | (3,-3,0,2) |
| 70.51 | 1.3357 | 20.6 | (2,-1,-1,6) |
Energy Properties
Formation Energy/atom
0.28954
eV/atom
Energy/atom
-10.44508
eV/atom
Energy above Hull
0.4179
eV/atom
Uncorrected Energy
-10.4451
eV/atom
Volume/atom
16.45
ų
c/a Ratio
1.9636
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
8.1006
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.041040
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ta · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.423
Family
Binary Alloy
Matrix Element
Ta · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1102936
Reference Citation
The crystal structure and related material properties of Ta2Fe were obtained from the Materials Project database (MP-ID: mp-1102936, 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_Ta2Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87785718
_cell_length_b 4.87785718
_cell_length_c 9.57790800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998891
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2Fe
_chemical_formula_sum 'Ta8 Fe4'
_cell_volume 197.36016633
_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 0.00000000 0.00000000 0.50000000 1.0
Ta Ta1 1 0.00000000 0.00000000 0.00000000 1.0
Ta Ta2 1 0.34311500 0.34311500 0.25000000 1.0
Ta Ta3 1 0.00000000 0.65688500 0.25000000 1.0
Ta Ta4 1 0.65688500 0.00000000 0.25000000 1.0
Ta Ta5 1 0.65688500 0.65688500 0.75000000 1.0
Ta Ta6 1 0.00000000 0.34311500 0.75000000 1.0
Ta Ta7 1 0.34311500 0.00000000 0.75000000 1.0
Fe Fe8 1 0.66666700 0.33333300 0.50000000 1.0
Fe Fe9 1 0.66666700 0.33333300 0.00000000 1.0
Fe Fe10 1 0.33333300 0.66666700 0.50000000 1.0
Fe Fe11 1 0.33333300 0.66666700 0.00000000 1.0
