Basic Information
Formula
Ta3B4
MP-ID
mp-10142
Elements
2
Sites
7
Density
13.4449
g/cm³
Volume
72.39
ų
Cell a
3.1352
Å
Cell b
3.2926
Å
Cell c
7.3711
Å
α Angle
102.90
°
β Angle
102.29
°
γ Angle
89.96
°
Space Group
Immm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oI
Stability
Yes
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 | 7.0120 | 12.3 | (0,0,1) |
| 25.40 | 3.5060 | 16.8 | (0,0,2) |
| 27.83 | 3.2056 | 60.3 | (0,1,0) |
| 27.83 | 3.2053 | 60.0 | (0,1,-1) |
| 33.28 | 2.6922 | 10.0 | (0,1,1) |
| 33.29 | 2.6916 | 10.0 | (0,1,-2) |
| 34.44 | 2.6038 | 99.8 | (1,0,1) |
| 34.44 | 2.6038 | 100.0 | (1,0,-2) |
| 38.52 | 2.3373 | 60.0 | (0,0,3) |
| 39.68 | 2.2713 | 8.8 | (1,1,-1) |
| 39.71 | 2.2698 | 8.8 | (1,-1,0) |
| 41.80 | 2.1608 | 45.5 | (1,1,0) |
| 41.81 | 2.1606 | 45.4 | (1,1,-2) |
| 41.83 | 2.1596 | 45.2 | (1,-1,-1) |
| 41.83 | 2.1594 | 45.5 | (1,-1,1) |
| 42.33 | 2.1354 | 60.4 | (0,1,2) |
| 42.34 | 2.1349 | 60.4 | (0,1,-3) |
| 43.28 | 2.0904 | 4.3 | (1,0,2) |
| 43.28 | 2.0904 | 4.3 | (1,0,-3) |
| 47.71 | 1.9064 | 7.5 | (1,1,1) |
| 47.71 | 1.9061 | 7.5 | (1,1,-3) |
| 47.73 | 1.9055 | 7.6 | (1,-1,-2) |
| 47.74 | 1.9052 | 7.4 | (1,-1,2) |
| 52.18 | 1.7530 | 4.0 | (0,0,4) |
Energy Properties
Formation Energy/atom
-0.80419
eV/atom
Energy/atom
-25.82718
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-25.8272
eV/atom
Volume/atom
10.34
ų
c/a Ratio
2.3511
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
294.112
GPa
GVRH
209.478
GPa
Young's Modulus E
507.861
GPa
Poisson Ratio ν
0.212
Pugh Ratio K/G
1.404
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
0.123
Lame λ
154.460
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
B · 0.571
Element Family
N/A
Solute Fraction
0.429
Interstitial Fraction
0.571
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.653
Family
Binary Alloy
Matrix Element
B · 0.571
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-10142
Reference Citation
The crystal structure and related material properties of Ta3B4 were obtained from the Materials Project database (MP-ID: mp-10142, 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_Ta3B4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.13523218
_cell_length_b 3.29262571
_cell_length_c 7.37113958
_cell_angle_alpha 102.90105488
_cell_angle_beta 102.28682640
_cell_angle_gamma 89.96387119
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta3B4
_chemical_formula_sum 'Ta3 B4'
_cell_volume 72.38572179
_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 0.18534517 0.18487998 0.37010163 1.0
Ta Ta1 1 0.81465483 0.81512002 0.62989837 1.0
Ta Ta2 1 0.50000000 0.00000000 0.00000000 1.0
B B3 1 0.93568963 0.43577738 0.87157685 1.0
B B4 1 0.06431037 0.56422262 0.12842315 1.0
B B5 1 0.36657945 0.36633641 0.73291635 1.0
B B6 1 0.63342055 0.63366359 0.26708365 1.0
