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Tb2BiC

Alexandria ALEX

Alex-ID: agm005686982 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Tb2BiC
Alex-ID
agm005686982
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
371.57
ų
Cell a
4.8663
Å
Cell b
6.9060
Å
Cell c
11.0566
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2BiC
Tb
8.00 · 50.0%
Bi
4.00 · 25.0%
C
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1815
eV/atom
Formation energy
-0.4327
eV/atom
Corrected total energy
-96.4008
eV
Raw total energy
-96.4008
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.3818
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2_7399_spg62

Decomposition

Tb4C7 Tb5Bi3C TbBi

Computed at

2023-07-11 21:04:44.884016

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: agm005686982).

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 agm005686982
data_agm005686982
_cell_length_a     4.86628
_cell_length_b     6.90597
_cell_length_c     11.05659
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       371.57227
_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 0.15383 0.55089 1.00000
  Tb2 Tb 0.25000 0.34617 0.05089 1.00000
  Tb3 Tb 0.25000 0.84617 0.44911 1.00000
  Tb4 Tb 0.75000 0.65383 0.94911 1.00000
  Tb5 Tb 0.75000 0.58588 0.27248 1.00000
  Tb6 Tb 0.25000 0.91412 0.77248 1.00000
  Tb7 Tb 0.25000 0.41412 0.72752 1.00000
  Tb8 Tb 0.75000 0.08588 0.22752 1.00000
  Bi1 Bi 0.75000 0.67028 0.62566 1.00000
  Bi2 Bi 0.25000 0.82972 0.12566 1.00000
  Bi3 Bi 0.25000 0.32972 0.37434 1.00000
  Bi4 Bi 0.75000 0.17028 0.87434 1.00000
  C1 C 0.75000 0.88506 0.40245 1.00000
  C2 C 0.25000 0.61494 0.90245 1.00000
  C3 C 0.25000 0.11494 0.59755 1.00000
  C4 C 0.75000 0.38506 0.09755 1.00000
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