Basic Information
Formula
Ta2Al
MP-ID
mp-639874
Elements
2
Sites
30
Density
12.1150
g/cm³
Volume
533.01
ų
Cell a
9.9224
Å
Cell b
9.9224
Å
Cell c
5.4138
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4_2/mnm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
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 |
|---|---|---|---|
| 12.62 | 7.0162 | 25.9 | (1,1,0) |
| 17.88 | 4.9612 | 35.3 | (2,0,0) |
| 20.72 | 4.2862 | 4.9 | (1,1,1) |
| 25.96 | 3.4319 | 49.6 | (2,1,1) |
| 28.45 | 3.1377 | 5.8 | (3,1,0) |
| 30.36 | 2.9441 | 14.4 | (2,2,1) |
| 31.70 | 2.8224 | 6.2 | (3,0,1) |
| 32.54 | 2.7520 | 4.1 | (3,2,0) |
| 33.09 | 2.7069 | 5.6 | (0,0,2) |
| 37.37 | 2.4065 | 100.0 | (4,1,0) |
| 37.86 | 2.3762 | 23.4 | (2,0,2) |
| 38.49 | 2.3387 | 18.9 | (3,3,0) |
| 38.98 | 2.3109 | 93.0 | (2,1,2) |
| 41.04 | 2.1991 | 41.3 | (4,1,1) |
| 42.09 | 2.1470 | 48.7 | (3,3,1) |
| 42.17 | 2.1431 | 31.2 | (2,2,2) |
| 44.11 | 2.0530 | 2.0 | (4,2,1) |
| 44.19 | 2.0496 | 6.7 | (3,1,2) |
| 45.72 | 1.9845 | 2.8 | (4,3,0) |
| 47.09 | 1.9298 | 2.6 | (3,2,2) |
| 49.47 | 1.8425 | 3.1 | (5,2,0) |
| 49.79 | 1.8312 | 10.0 | (5,1,1) |
| 51.65 | 1.7697 | 4.5 | (3,3,2) |
| 52.46 | 1.7443 | 1.3 | (5,2,1) |
Energy Properties
Formation Energy/atom
-0.12394
eV/atom
Energy/atom
-34.76253
eV/atom
Energy above Hull
0.1718
eV/atom
Uncorrected Energy
-9.2297
eV/atom
Volume/atom
17.77
ų
c/a Ratio
0.5456
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0057
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
KVRH
161.550
GPa
GVRH
54.621
GPa
Young's Modulus E
147.266
GPa
Poisson Ratio ν
0.348
Pugh Ratio K/G
2.958
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.716
Lame λ
125.136
GPa
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
0.588
Family
Binary Alloy
Matrix Element
Ta · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-639874
Reference Citation
The crystal structure and related material properties of Ta2Al were obtained from the Materials Project database (MP-ID: mp-639874, 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_Ta2Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.92239500
_cell_length_b 9.92239500
_cell_length_c 5.41383200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2Al
_chemical_formula_sum 'Ta20 Al10'
_cell_volume 533.01299635
_cell_formula_units_Z 10
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 0.31140700 0.31140700 0.24836200 1.0
Ta Ta1 1 0.93778600 0.73700000 0.50000000 1.0
Ta Ta2 1 0.26300000 0.06221400 0.50000000 1.0
Ta Ta3 1 0.43778600 0.76300000 0.00000000 1.0
Ta Ta4 1 0.81140700 0.18859300 0.74836200 1.0
Ta Ta5 1 0.40318600 0.59681400 0.50000000 1.0
Ta Ta6 1 0.56221400 0.23700000 0.00000000 1.0
Ta Ta7 1 0.81140700 0.18859300 0.25163800 1.0
Ta Ta8 1 0.18859300 0.81140700 0.74836200 1.0
Ta Ta9 1 0.31140700 0.31140700 0.75163800 1.0
Ta Ta10 1 0.90318600 0.90318600 0.00000000 1.0
Ta Ta11 1 0.06221400 0.26300000 0.50000000 1.0
Ta Ta12 1 0.23700000 0.56221400 0.00000000 1.0
Ta Ta13 1 0.68859300 0.68859300 0.75163800 1.0
Ta Ta14 1 0.09681400 0.09681400 0.00000000 1.0
Ta Ta15 1 0.59681400 0.40318600 0.50000000 1.0
Ta Ta16 1 0.76300000 0.43778600 0.00000000 1.0
Ta Ta17 1 0.18859300 0.81140700 0.25163800 1.0
Ta Ta18 1 0.68859300 0.68859300 0.24836200 1.0
Ta Ta19 1 0.73700000 0.93778600 0.50000000 1.0
Al Al20 1 0.36390500 0.03470100 0.00000000 1.0
Al Al21 1 0.96529900 0.63609500 0.00000000 1.0
Al Al22 1 0.13609500 0.53470100 0.50000000 1.0
Al Al23 1 0.53470100 0.13609500 0.50000000 1.0
Al Al24 1 0.46529900 0.86390500 0.50000000 1.0
Al Al25 1 0.03470100 0.36390500 0.00000000 1.0
Al Al26 1 0.63609500 0.96529900 0.00000000 1.0
Al Al27 1 0.86390500 0.46529900 0.50000000 1.0
Al Al28 1 0.50000000 0.50000000 0.00000000 1.0
Al Al29 1 0.00000000 0.00000000 0.50000000 1.0
