Basic Information
Formula
TcB
MP-ID
mp-1002187
Elements
2
Sites
2
Density
8.4548
g/cm³
Volume
21.37
ų
Cell a
3.1149
Å
Cell b
3.1149
Å
Cell c
3.1149
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
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 6)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 35.29 | 2.5433 | 100.0 | (1,1,1) |
| 40.98 | 2.2026 | 67.0 | (1,1,0) |
| 59.34 | 1.5575 | 43.2 | (2,1,1) |
| 70.96 | 1.3282 | 38.2 | (2,2,1) |
| 74.64 | 1.2717 | 14.3 | (2,2,2) |
| 88.86 | 1.1013 | 7.0 | (2,2,0) |
Energy Properties
Formation Energy/atom
-0.03888
eV/atom
Energy/atom
-16.69439
eV/atom
Energy above Hull
0.3774
eV/atom
Uncorrected Energy
-8.5278
eV/atom
Volume/atom
10.69
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0455
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.002130
μB/ų
Elastic Properties
KVRH
282.660
GPa
GVRH
38.743
GPa
Young's Modulus E
111.151
GPa
Poisson Ratio ν
0.434
Pugh Ratio K/G
7.296
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
56.280
Lame λ
256.831
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
56.2800
Homogeneous Poisson ν
0.4340
Debye Temperature
710.3
K
Sound Velocity
2,434.5
m/s
Homogeneity
0.4340
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1002187
Reference Citation
The crystal structure and related material properties of TcB were obtained from the Materials Project database (MP-ID: mp-1002187, 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 3.11490437
_cell_length_b 3.11490437
_cell_length_c 3.11490437
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TcB
_chemical_formula_sum 'Tc1 B1'
_cell_volume 21.37072002
_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 0.50000000 0.50000000 0.50000000 1.0
