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ErInBr4

Alexandria ALEX

Alex-ID: agm005758463 · Space group: C2/m (#12)

Basic Information

Formula
ErInBr4
Alex-ID
agm005758463
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
235.17
ų
Cell a
4.2077
Å
Cell b
7.1623
Å
Cell c
8.3614
Å
α angle
101.82
°
β angle
89.99
°
γ angle
107.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErInBr4
Er
1.00 · 16.7%
In
1.00 · 16.7%
Br
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0248
eV/atom
Formation energy
-1.4452
eV/atom
Corrected total energy
-22.6954
eV
Raw total energy
-22.6954
eV

Electronic Structure

Indirect band gap
2.3974
eV
Direct band gap
2.4197
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_153_spg12

Decomposition

Er(InBr2)3 ErBr3

Computed at

2023-07-27 07:06:09.733931

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: agm005758463).

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 agm005758463
data_agm005758463
_cell_length_a     4.20768
_cell_length_b     7.16234
_cell_length_c     8.36141
_cell_angle_alpha  101.81750
_cell_angle_beta   89.99206
_cell_angle_gamma  107.16847
_cell_volume       235.16500
_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 0.99993 0.99999 0.00000 1.00000
  In1 In 0.50012 0.99995 0.49994 1.00000
  Br1 Br 0.88092 0.76288 0.69149 1.00000
  Br2 Br 0.11910 0.23716 0.30851 1.00000
  Br3 Br 0.38347 0.76822 0.09342 1.00000
  Br4 Br 0.61638 0.23170 0.90657 1.00000
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