Basic Information
Formula
TcB
MP-ID
mp-999118
Elements
2
Sites
4
Density
8.5700
g/cm³
Volume
42.17
ų
Cell a
3.0009
Å
Cell b
3.0009
Å
Cell c
5.4069
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
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 21)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 33.14 | 2.7035 | 42.4 | (0,0,0,2) |
| 34.51 | 2.5988 | 15.8 | (1,0,-1,0) |
| 34.51 | 2.5988 | 7.9 | (1,-1,0,0) |
| 38.43 | 2.3423 | 100.0 | (1,0,-1,1) |
| 38.43 | 2.3423 | 50.0 | (1,-1,0,1) |
| 48.60 | 1.8735 | 21.8 | (1,0,-1,2) |
| 48.60 | 1.8735 | 10.9 | (1,-1,0,2) |
| 61.83 | 1.5004 | 9.1 | (1,1,-2,0) |
| 61.83 | 1.5004 | 18.2 | (2,-1,-1,0) |
| 62.74 | 1.4810 | 22.9 | (1,0,-1,3) |
| 62.74 | 1.4810 | 11.5 | (1,-1,0,3) |
| 69.55 | 1.3517 | 6.3 | (0,0,0,4) |
| 71.98 | 1.3119 | 8.7 | (1,1,-2,2) |
| 71.98 | 1.3119 | 17.5 | (2,-1,-1,2) |
| 72.78 | 1.2994 | 1.8 | (2,0,-2,0) |
| 75.20 | 1.2634 | 13.3 | (2,0,-2,1) |
| 75.20 | 1.2634 | 6.6 | (2,-2,0,1) |
| 80.01 | 1.1992 | 2.8 | (1,0,-1,4) |
| 80.01 | 1.1992 | 1.4 | (1,-1,0,4) |
| 82.33 | 1.1712 | 4.5 | (2,0,-2,2) |
| 82.33 | 1.1712 | 2.2 | (2,-2,0,2) |
Energy Properties
Formation Energy/atom
-0.15288
eV/atom
Energy/atom
-16.80838
eV/atom
Energy above Hull
0.2634
eV/atom
Uncorrected Energy
-8.6418
eV/atom
Volume/atom
10.54
ų
c/a Ratio
1.8018
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0056
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000130
μB/ų
Elastic Properties
KVRH
288.337
GPa
GVRH
42.622
GPa
Young's Modulus E
121.861
GPa
Poisson Ratio ν
0.430
Pugh Ratio K/G
6.765
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
1.132
Lame λ
259.922
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tc · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.500
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.449
Family
Binary Alloy
Matrix Element
Tc · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-999118
Reference Citation
The crystal structure and related material properties of TcB were obtained from the Materials Project database (MP-ID: mp-999118, 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 3.00086943
_cell_length_b 3.00086943
_cell_length_c 5.40689000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998752
_symmetry_Int_Tables_number 1
_chemical_formula_structural TcB
_chemical_formula_sum 'Tc2 B2'
_cell_volume 42.16697247
_cell_formula_units_Z 2
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 0.33333300 0.66666700 0.25000000 1.0
Tc Tc1 1 0.66666700 0.33333300 0.75000000 1.0
B B2 1 0.00000000 0.00000000 0.50000000 1.0
B B3 1 0.00000000 0.00000000 0.00000000 1.0
