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Er6Bi3SbTe2

Alexandria ALEX

Alex-ID: agm036616334 · Space group: C2/m (#12)

Basic Information

Formula
Er6Bi3SbTe2
Alex-ID
agm036616334
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
359.05
ų
Cell a
9.8077
Å
Cell b
9.8077
Å
Cell c
8.7550
Å
α angle
77.18
°
β angle
102.82
°
γ angle
154.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6Bi3SbTe2
Er
6.00 · 50.0%
Bi
3.00 · 25.0%
Sb
1.00 · 8.3%
Te
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0120
eV/atom
Formation energy
-1.0207
eV/atom
Corrected total energy
-61.6743
eV
Raw total energy
-61.6743
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
3.6725
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Er4Bi3Te Er2SbTe

Computed at

2025-02-06 12:09:15

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: agm036616334).

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 agm036616334
data_agm036616334
_cell_length_a     9.80771
_cell_length_b     9.80771
_cell_length_c     8.75496
_cell_angle_alpha  77.18410
_cell_angle_beta   102.81590
_cell_angle_gamma  154.03319
_cell_volume       359.05468
_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 0.33623 0.66377 0.92014 1.00000
  Er2 Er 0.66530 0.33470 0.58530 1.00000
  Er3 Er 0.66377 0.33623 0.07986 1.00000
  Er4 Er 0.99867 0.00133 0.24349 1.00000
  Er5 Er 0.00133 0.99867 0.75651 1.00000
  Er6 Er 0.33470 0.66530 0.41470 1.00000
  Bi1 Bi 0.50000 0.50000 0.50000 1.00000
  Bi2 Bi 0.83141 0.16859 0.16632 1.00000
  Bi3 Bi 0.16859 0.83141 0.83368 1.00000
  Sb1 Sb 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.83307 0.16693 0.66535 1.00000
  Te2 Te 0.16693 0.83307 0.33465 1.00000
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