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Er3Bi3Te

Alexandria ALEX

Alex-ID: agm003544962 · Space group: C2/m (#12)

Basic Information

Formula
Er3Bi3Te
Alex-ID
agm003544962
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
452.71
ų
Cell a
7.6434
Å
Cell b
7.6434
Å
Cell c
8.3036
Å
α angle
87.20
°
β angle
87.20
°
γ angle
110.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Bi3Te
Er
6.00 · 42.9%
Bi
6.00 · 42.9%
Te
2.00 · 14.3%

Energy & Stability

Energy above hull
0.2389
eV/atom
Formation energy
-0.6333
eV/atom
Corrected total energy
-65.8129
eV
Raw total energy
-65.8129
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0399
eV
DOS at Fermi level
4.9636
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_316_spg12

Decomposition

ErBi Er2Te3 Bi

Computed at

2022-04-04 11:19:37.454261

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: agm003544962).

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 agm003544962
data_agm003544962
_cell_length_a     7.64338
_cell_length_b     7.64338
_cell_length_c     8.30361
_cell_angle_alpha  87.19782
_cell_angle_beta   87.19782
_cell_angle_gamma  110.50194
_cell_volume       452.70630
_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
  Er1 Er 0.94263 0.94263 0.21787 1.00000
  Er2 Er 0.83814 0.50226 0.69016 1.00000
  Er3 Er 0.50226 0.83814 0.69016 1.00000
  Er4 Er 0.16186 0.49774 0.30984 1.00000
  Er5 Er 0.49774 0.16186 0.30984 1.00000
  Er6 Er 0.05737 0.05737 0.78213 1.00000
  Bi1 Bi 0.59843 0.59843 0.34027 1.00000
  Bi2 Bi 0.16073 0.83927 0.50000 1.00000
  Bi3 Bi 0.83927 0.16073 0.50000 1.00000
  Bi4 Bi 0.22525 0.77475 0.00000 1.00000
  Bi5 Bi 0.77475 0.22525 0.00000 1.00000
  Bi6 Bi 0.40157 0.40157 0.65973 1.00000
  Te1 Te 0.73126 0.73126 0.93276 1.00000
  Te2 Te 0.26874 0.26874 0.06724 1.00000
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