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Tb2Ga2Co2B

Alexandria ALEX

Alex-ID: agm025284696 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Ga2Co2B
Alex-ID
agm025284696
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
118.90
ų
Cell a
5.7842
Å
Cell b
5.7842
Å
Cell c
6.9342
Å
α angle
53.28
°
β angle
126.72
°
γ angle
138.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Ga2Co2B
Tb
2.00 · 28.6%
Ga
2.00 · 28.6%
Co
2.00 · 28.6%
B
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0497
eV/atom
Formation energy
-0.5122
eV/atom
Corrected total energy
-39.8336
eV
Raw total energy
-39.8336
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5245
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2D2_46_spg12

Decomposition

TbGa TbGaCo3B Tb(CoB)2 Tb3Ga5

Computed at

2025-04-30 01:20:19

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: agm025284696).

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 agm025284696
data_agm025284696
_cell_length_a     5.78419
_cell_length_b     5.78419
_cell_length_c     6.93418
_cell_angle_alpha  53.27842
_cell_angle_beta   126.72158
_cell_angle_gamma  138.15418
_cell_volume       118.90465
_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 0.44460 0.55540 0.68336 1.00000
  Tb2 Tb 0.55540 0.44460 0.31664 1.00000
  Ga1 Ga 0.83480 0.16520 0.88854 1.00000
  Ga2 Ga 0.16520 0.83480 0.11146 1.00000
  Co1 Co 0.79617 0.20383 0.19240 1.00000
  Co2 Co 0.20383 0.79617 0.80760 1.00000
  B1 B 0.00000 0.00000 0.50000 1.00000
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