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Er2BiTe4

Alexandria ALEX

Alex-ID: agm003463409 · Space group: C2/m (#12)

Basic Information

Formula
Er2BiTe4
Alex-ID
agm003463409
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
246.31
ų
Cell a
4.2568
Å
Cell b
7.6141
Å
Cell c
8.8212
Å
α angle
116.54
°
β angle
103.96
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2BiTe4
Er
2.00 · 28.6%
Bi
1.00 · 14.3%
Te
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1152
eV/atom
Formation energy
-0.9359
eV/atom
Corrected total energy
-32.1250
eV
Raw total energy
-32.1250
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2625
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_690_spg12

Decomposition

Bi4Te3 Bi2Te3 Er2Te3

Computed at

2022-02-20 01:53:38.869457

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: agm003463409).

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 agm003463409
data_agm003463409
_cell_length_a     4.25676
_cell_length_b     7.61407
_cell_length_c     8.82118
_cell_angle_alpha  116.53712
_cell_angle_beta   103.96214
_cell_angle_gamma  90.00000
_cell_volume       246.30658
_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 0.74276 0.76402 0.48552 1.00000
  Er2 Er 0.25724 0.23598 0.51448 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.87505 0.20650 0.75010 1.00000
  Te2 Te 0.12495 0.79350 0.24990 1.00000
  Te3 Te 0.64174 0.30769 0.28349 1.00000
  Te4 Te 0.35826 0.69231 0.71651 1.00000
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