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Tb3BiSe2

Alexandria ALEX

Alex-ID: agm005646961 · Space group: Imma (#74)

Basic Information

Formula
Tb3BiSe2
Alex-ID
agm005646961
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
373.46
ų
Cell a
9.0927
Å
Cell b
8.0459
Å
Cell c
8.0459
Å
α angle
55.53
°
β angle
55.59
°
γ angle
55.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3BiSe2
Tb
6.00 · 50.0%
Bi
2.00 · 16.7%
Se
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3360
eV/atom
Formation energy
-1.1365
eV/atom
Corrected total energy
-63.1562
eV
Raw total energy
-63.1562
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
8.0816
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB2C3_1563_spg74

Decomposition

TbBi TbSe

Computed at

2023-08-24 20:56:23.342516

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: agm005646961).

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 agm005646961
data_agm005646961
_cell_length_a     9.09268
_cell_length_b     8.04594
_cell_length_c     8.04594
_cell_angle_alpha  55.53172
_cell_angle_beta   55.59442
_cell_angle_gamma  55.59441
_cell_volume       373.46304
_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 0.00000 0.72408 0.27592 1.00000
  Tb2 Tb 1.00000 0.27592 0.72408 1.00000
  Tb3 Tb 0.50000 0.77592 0.22408 1.00000
  Tb4 Tb 0.50000 0.00000 0.50000 1.00000
  Tb5 Tb 0.50000 0.50000 0.00000 1.00000
  Tb6 Tb 0.50000 0.22408 0.77592 1.00000
  Bi1 Bi 0.18856 0.25000 0.25000 1.00000
  Bi2 Bi 0.81144 0.75000 0.75000 1.00000
  Se1 Se 0.25852 0.95070 0.95070 1.00000
  Se2 Se 0.34008 0.45070 0.45070 1.00000
  Se3 Se 0.65992 0.54930 0.54930 1.00000
  Se4 Se 0.74148 0.04930 0.04930 1.00000
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