Navigation

HEAS Data Platform · Materials Science Database

Er4Bi2Te

Alexandria ALEX

Alex-ID: agm003448136 · Space group: I-42d (#122)

Basic Information

Formula
Er4Bi2Te
Alex-ID
agm003448136
Elements
3
Sites
14
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
393.52
ų
Cell a
7.9964
Å
Cell b
7.9961
Å
Cell c
7.9958
Å
α angle
109.84
°
β angle
109.83
°
γ angle
108.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4Bi2Te
Er
8.00 · 57.1%
Bi
4.00 · 28.6%
Te
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0676
eV/atom
Formation energy
-0.7806
eV/atom
Corrected total energy
-69.2384
eV
Raw total energy
-69.2384
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
13.9728
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C4_39_spg122

Decomposition

Er3Bi2Te Er5Bi3 ErTe

Computed at

2022-02-20 03:15:04.611056

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: agm003448136).

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 agm003448136
data_agm003448136
_cell_length_a     7.99644
_cell_length_b     7.99613
_cell_length_c     7.99582
_cell_angle_alpha  109.83501
_cell_angle_beta   109.83384
_cell_angle_gamma  108.74729
_cell_volume       393.51853
_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 0.02627 0.27158 0.39369 1.00000
  Er2 Er 0.37265 0.47896 0.25487 1.00000
  Er3 Er 0.87782 0.63263 0.60645 1.00000
  Er4 Er 0.72850 0.12205 0.75467 1.00000
  Er5 Er 0.36740 0.97374 0.24509 1.00000
  Er6 Er 0.22409 0.11786 0.74541 1.00000
  Er7 Er 0.52111 0.77573 0.89351 1.00000
  Er8 Er 0.88213 0.62741 0.10629 1.00000
  Bi1 Bi 0.50368 0.37490 0.62845 1.00000
  Bi2 Bi 0.74660 0.87527 0.37144 1.00000
  Bi3 Bi 0.62497 0.25343 0.12864 1.00000
  Bi4 Bi 0.12480 0.49629 0.87141 1.00000
  Te1 Te 0.24998 0.75009 0.49999 1.00000
  Te2 Te 0.99999 0.00004 0.00008 1.00000
Get direct link