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Ca2Tb2Bi2C

Alexandria ALEX

Alex-ID: agm024397254 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ca2Tb2Bi2C
Alex-ID
agm024397254
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
197.81
ų
Cell a
8.9098
Å
Cell b
8.9098
Å
Cell c
8.9098
Å
α angle
148.01
°
β angle
148.01
°
γ angle
45.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Tb2Bi2C
Ca
2.00 · 28.6%
Tb
2.00 · 28.6%
Bi
2.00 · 28.6%
C
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7313
eV/atom
Corrected total energy
-35.3734
eV
Raw total energy
-35.3733
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0281
eV
DOS at Fermi level
0.4589
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_132_spg139

Decomposition

Ca2Tb2Bi2C

Computed at

2024-09-25 18:36:00.520832

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: agm024397254).

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 agm024397254
data_agm024397254
_cell_length_a     8.90979
_cell_length_b     8.90979
_cell_length_c     8.90979
_cell_angle_alpha  148.01209
_cell_angle_beta   148.01209
_cell_angle_gamma  45.86752
_cell_volume       197.81414
_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
  Ca1 Ca 0.16002 0.16002 0.00000 1.00000
  Ca2 Ca 0.83998 0.83998 0.00000 1.00000
  Tb1 Tb 0.00000 0.50000 0.50000 1.00000
  Tb2 Tb 0.50000 0.00000 0.50000 1.00000
  Bi1 Bi 0.36108 0.36108 0.00000 1.00000
  Bi2 Bi 0.63892 0.63892 0.00000 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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