Basic Information
Formula
TaB2
MP-ID
mp-1108
Elements
2
Sites
3
Density
12.2735
g/cm³
Volume
27.41
ų
Cell a
3.0943
Å
Cell b
3.0943
Å
Cell c
3.3052
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6/mmm
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
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 20)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 26.98 | 3.3052 | 44.1 | (0,0,0,1) |
| 33.44 | 2.6798 | 57.3 | (1,0,-1,0) |
| 33.44 | 2.6798 | 28.7 | (1,-1,0,0) |
| 43.48 | 2.0816 | 100.0 | (1,0,-1,1) |
| 55.61 | 1.6526 | 8.7 | (0,0,0,2) |
| 59.77 | 1.5472 | 7.0 | (1,1,-2,0) |
| 59.77 | 1.5472 | 7.0 | (2,-1,-1,0) |
| 59.77 | 1.5472 | 7.0 | (1,-2,1,0) |
| 66.47 | 1.4066 | 16.4 | (1,0,-1,2) |
| 66.47 | 1.4066 | 8.2 | (1,-1,0,2) |
| 66.76 | 1.4012 | 15.0 | (2,-1,-1,1) |
| 66.76 | 1.4012 | 7.5 | (1,-2,1,1) |
| 70.25 | 1.3399 | 3.5 | (2,0,-2,0) |
| 70.25 | 1.3399 | 3.5 | (0,2,-2,0) |
| 70.25 | 1.3399 | 3.5 | (2,-2,0,0) |
| 76.76 | 1.2417 | 12.6 | (2,0,-2,1) |
| 76.76 | 1.2417 | 6.3 | (2,-2,0,1) |
| 86.09 | 1.1294 | 5.2 | (1,1,-2,2) |
| 86.09 | 1.1294 | 10.4 | (2,-1,-1,2) |
| 88.81 | 1.1017 | 1.8 | (0,0,0,3) |
Energy Properties
Formation Energy/atom
-0.66260
eV/atom
Energy/atom
-21.75745
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-21.7574
eV/atom
Volume/atom
9.14
ų
c/a Ratio
1.0682
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
303.164
GPa
GVRH
199.428
GPa
Young's Modulus E
490.689
GPa
Poisson Ratio ν
0.230
Pugh Ratio K/G
1.520
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
0.210
Lame λ
170.212
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
B · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.667
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.703
Family
Binary Alloy
Matrix Element
B · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1108
Reference Citation
The crystal structure and related material properties of TaB2 were obtained from the Materials Project database (MP-ID: mp-1108, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_TaB2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09430565
_cell_length_b 3.09430549
_cell_length_c 3.30521129
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999088
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaB2
_chemical_formula_sum 'Ta1 B2'
_cell_volume 27.40667171
_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 -0.00000000 -0.00000000 0.00000000 1.0
B B1 1 0.66666700 0.33333300 0.50000000 1.0
B B2 1 0.33333300 0.66666700 0.50000000 1.0
