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Er3BiAsS

Alexandria ALEX

Alex-ID: agm005039331 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Er3BiAsS
Alex-ID
agm005039331
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
335.53
ų
Cell a
4.3000
Å
Cell b
8.4212
Å
Cell c
9.4580
Å
α angle
101.57
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3BiAsS
Er
6.00 · 50.0%
Bi
2.00 · 16.7%
As
2.00 · 16.7%
S
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2821
eV/atom
Formation energy
-1.2849
eV/atom
Corrected total energy
-68.1119
eV
Raw total energy
-66.7850
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0324
eV
DOS at Fermi level
3.7209
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABCD3_375_spg11

Decomposition

Er2AsS ErBi

Computed at

2022-07-07 14:42:07.982224

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: agm005039331).

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 agm005039331
data_agm005039331
_cell_length_a     4.30000
_cell_length_b     8.42116
_cell_length_c     9.45804
_cell_angle_alpha  101.56846
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       335.52786
_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 0.25000 0.77889 0.49695 1.00000
  Er2 Er 0.75000 0.88670 0.12871 1.00000
  Er3 Er 0.75000 0.43166 0.14927 1.00000
  Er4 Er 0.75000 0.22111 0.50305 1.00000
  Er5 Er 0.25000 0.56834 0.85073 1.00000
  Er6 Er 0.25000 0.11330 0.87129 1.00000
  Bi1 Bi 0.75000 0.81878 0.78232 1.00000
  Bi2 Bi 0.25000 0.18122 0.21768 1.00000
  As1 As 0.25000 0.65898 0.15323 1.00000
  As2 As 0.75000 0.34102 0.84677 1.00000
  S1 S 0.25000 0.10682 0.59649 1.00000
  S2 S 0.75000 0.89318 0.40351 1.00000
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