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TbTcB2

Alexandria ALEX

Alex-ID: agm005695300 · Space group: Pnma (#62)

Basic Information

Formula
TbTcB2
Alex-ID
agm005695300
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
205.28
ų
Cell a
5.3153
Å
Cell b
5.9807
Å
Cell c
6.4576
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbTcB2
Tb
4.00 · 25.0%
Tc
4.00 · 25.0%
B
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5509
eV/atom
Corrected total energy
-122.2273
eV
Raw total energy
-122.2273
eV

Electronic Structure

Indirect band gap
0.1043
eV
Direct band gap
0.2309
eV
DOS at Fermi level
2.4624
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_641_spg62

Decomposition

TbTcB2

Computed at

2023-07-11 19:25:59.309701

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005695300).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005695300
data_agm005695300
_cell_length_a     5.31529
_cell_length_b     5.98069
_cell_length_c     6.45757
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       205.28059
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Tb1 Tb 0.75000 0.98690 0.34045 1.00000
  Tb2 Tb 0.75000 0.48690 0.15955 1.00000
  Tb3 Tb 0.25000 0.01310 0.65955 1.00000
  Tb4 Tb 0.25000 0.51310 0.84045 1.00000
  Tc1 Tc 0.75000 0.81825 0.81425 1.00000
  Tc2 Tc 0.75000 0.31825 0.68575 1.00000
  Tc3 Tc 0.25000 0.18175 0.18575 1.00000
  Tc4 Tc 0.25000 0.68175 0.31425 1.00000
  B1 B 0.92164 0.62784 0.53696 1.00000
  B2 B 0.57836 0.12784 0.96304 1.00000
  B3 B 0.42164 0.37216 0.46304 1.00000
  B4 B 0.07836 0.87216 0.03696 1.00000
  B5 B 0.07836 0.37216 0.46304 1.00000
  B6 B 0.42164 0.87216 0.03696 1.00000
  B7 B 0.57836 0.62784 0.53696 1.00000
  B8 B 0.92164 0.12784 0.96304 1.00000
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