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HEAS Data Platform · Materials Science Database

Ce4Bi3Te

Alexandria ALEX

Alex-ID: agm017278803 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Ce4Bi3Te
Alex-ID
agm017278803
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
271.66
ų
Cell a
4.6010
Å
Cell b
6.4733
Å
Cell c
9.1208
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4Bi3Te
Ce
4.00 · 50.0%
Bi
3.00 · 37.5%
Te
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0024
eV/atom
Formation energy
-0.9389
eV/atom
Corrected total energy
-46.0316
eV
Raw total energy
-46.0316
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
28.2655
Total magnetisation
4.0995
μB

Additional Information

Prototype ID

AB3C4_1150_spg47

Decomposition

Ce4Bi3Te

Computed at

2025-01-07 04:31:47

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: agm017278803).

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 agm017278803
data_agm017278803
_cell_length_a     4.60103
_cell_length_b     6.47335
_cell_length_c     9.12085
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       271.65572
_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
  Ce1 Ce 0.00000 0.50000 0.00000 1.00000
  Ce2 Ce 0.50000 0.00000 0.25210 1.00000
  Ce3 Ce 0.00000 0.50000 0.50000 1.00000
  Ce4 Ce 0.50000 0.00000 0.74790 1.00000
  Bi1 Bi 0.50000 0.50000 0.74947 1.00000
  Bi2 Bi 0.00000 0.00000 0.00000 1.00000
  Bi3 Bi 0.50000 0.50000 0.25053 1.00000
  Te1 Te 0.00000 0.00000 0.50000 1.00000
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