Basic Information
Formula
TcB
MP-ID
mp-1002188
Elements
2
Sites
2
Density
8.5373
g/cm³
Volume
21.16
ų
Cell a
2.8804
Å
Cell b
2.8804
Å
Cell c
2.9456
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6m2
Point Group
-6m2
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 15)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 30.34 | 2.9456 | 46.9 | (0,0,0,1) |
| 36.00 | 2.4945 | 32.6 | (1,-1,0,0) |
| 36.00 | 2.4945 | 65.2 | (1,0,-1,0) |
| 47.78 | 1.9036 | 100.0 | (1,0,-1,1) |
| 63.13 | 1.4728 | 7.5 | (0,0,0,2) |
| 64.73 | 1.4402 | 13.8 | (2,-1,-1,0) |
| 64.73 | 1.4402 | 6.9 | (1,1,-2,0) |
| 73.15 | 1.2938 | 14.6 | (2,-1,-1,1) |
| 73.15 | 1.2938 | 7.3 | (1,1,-2,1) |
| 74.87 | 1.2682 | 7.4 | (1,-1,0,2) |
| 74.87 | 1.2682 | 14.7 | (1,0,-1,2) |
| 76.35 | 1.2473 | 3.5 | (2,-2,0,0) |
| 76.35 | 1.2472 | 7.0 | (2,0,-2,0) |
| 84.32 | 1.1485 | 6.2 | (2,-2,0,1) |
| 84.32 | 1.1485 | 12.4 | (2,0,-2,1) |
Energy Properties
Formation Energy/atom
-0.31351
eV/atom
Energy/atom
-16.96902
eV/atom
Energy above Hull
0.1027
eV/atom
Uncorrected Energy
-8.8024
eV/atom
Volume/atom
10.58
ų
c/a Ratio
1.0226
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0021
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000100
μB/ų
Elastic Properties
KVRH
302.964
GPa
GVRH
177.149
GPa
Young's Modulus E
444.760
GPa
Poisson Ratio ν
0.255
Pugh Ratio K/G
1.710
Vickers Hardness Est.
19.062
GPa
Ductility
Ductile
Anisotropy
0.139
Lame λ
184.865
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tc · 0.500
Element Family
4d-TM
Solute Fraction
0.500
Interstitial Fraction
0.500
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1390
Homogeneous Poisson ν
0.2550
Debye Temperature
1,481.2
K
Sound Velocity
5,060.3
m/s
Homogeneity
0.2550
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1002188
Reference Citation
The crystal structure and related material properties of TcB were obtained from the Materials Project database (MP-ID: mp-1002188, 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_TcB
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.88038871
_cell_length_b 2.88038871
_cell_length_c 2.94555200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001630
_symmetry_Int_Tables_number 1
_chemical_formula_structural TcB
_chemical_formula_sum 'Tc1 B1'
_cell_volume 21.16408291
_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
Tc Tc0 1 0.00000000 0.00000000 0.00000000 1.0
B B1 1 0.33333300 0.66666700 0.50000000 1.0
