Ta2Co
传统材料 TRAMP-ID: mp-1102370 · Space group: P6_3/mcm (#193)
Basic Information
Formula
Ta2Co
MP-ID
mp-1102370
Elements
2
Sites
12
Density
14.5342
g/cm³
Volume
192.32
ų
Cell a
4.9675
Å
Cell b
4.9675
Å
Cell c
8.9995
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 |
|---|---|---|---|
| 19.73 | 4.4998 | 18.0 | (0,0,0,2) |
| 20.65 | 4.3020 | 7.1 | (1,0,-1,0) |
| 28.71 | 3.1095 | 16.9 | (1,0,-1,2) |
| 37.57 | 2.3942 | 86.7 | (2,-1,-1,1) |
| 40.08 | 2.2499 | 40.1 | (0,0,0,4) |
| 41.53 | 2.1745 | 100.0 | (2,-1,-1,2) |
| 42.00 | 2.1510 | 4.6 | (2,0,-2,0) |
| 45.50 | 1.9937 | 2.0 | (1,0,-1,4) |
| 47.53 | 1.9131 | 44.8 | (2,-1,-1,3) |
| 56.60 | 1.6260 | 2.1 | (3,-1,-2,0) |
| 57.61 | 1.6001 | 1.2 | (3,-1,-2,1) |
| 59.45 | 1.5548 | 3.5 | (2,0,-2,4) |
| 60.55 | 1.5292 | 2.5 | (3,-1,-2,2) |
| 63.87 | 1.4575 | 18.7 | (2,-1,-1,5) |
| 65.04 | 1.4340 | 27.8 | (3,0,-3,0) |
| 65.96 | 1.4163 | 1.8 | (1,0,-1,6) |
| 68.70 | 1.3663 | 2.5 | (3,0,-3,2) |
| 68.70 | 1.3663 | 1.2 | (3,-3,0,2) |
| 71.60 | 1.3179 | 2.2 | (3,-1,-2,4) |
| 73.80 | 1.2840 | 18.0 | (2,-1,-1,6) |
| 77.61 | 1.2302 | 10.2 | (4,-2,-2,1) |
| 79.21 | 1.2093 | 31.8 | (3,0,-3,4) |
| 80.18 | 1.1971 | 4.7 | (2,2,-4,2) |
| 80.18 | 1.1971 | 9.4 | (4,-2,-2,2) |
Energy Properties
Formation Energy/atom
0.23431
eV/atom
Energy/atom
-10.05478
eV/atom
Energy above Hull
0.4691
eV/atom
Uncorrected Energy
-10.0548
eV/atom
Volume/atom
16.03
ų
c/a Ratio
1.8117
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0017
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ta · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.503
Family
Binary Alloy
Matrix Element
Ta · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1102370
Reference Citation
The crystal structure and related material properties of Ta2Co were obtained from the Materials Project database (MP-ID: mp-1102370, 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_Ta2Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96749177
_cell_length_b 4.96749177
_cell_length_c 8.99953100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999694
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2Co
_chemical_formula_sum 'Ta8 Co4'
_cell_volume 192.32017032
_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 0.65229400 0.65229400 0.75000000 1.0
Ta Ta3 1 0.34770600 0.00000000 0.75000000 1.0
Ta Ta4 1 0.00000000 0.34770600 0.75000000 1.0
Ta Ta5 1 0.34770600 0.34770600 0.25000000 1.0
Ta Ta6 1 0.65229400 0.00000000 0.25000000 1.0
Ta Ta7 1 0.00000000 0.65229400 0.25000000 1.0
Co Co8 1 0.66666700 0.33333300 0.50000000 1.0
Co Co9 1 0.33333300 0.66666700 0.50000000 1.0
Co Co10 1 0.33333300 0.66666700 0.00000000 1.0
Co Co11 1 0.66666700 0.33333300 0.00000000 1.0
