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Er(Ga3Br4)2

Alexandria ALEX

Alex-ID: agm072969923 · Space group: P-1 (#2)

Basic Information

Formula
Er(Ga3Br4)2
Alex-ID
agm072969923
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
534.32
ų
Cell a
8.4203
Å
Cell b
9.0355
Å
Cell c
7.5029
Å
α angle
73.08
°
β angle
81.24
°
γ angle
79.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er(Ga3Br4)2
Er
1.00 · 6.7%
Ga
6.00 · 40.0%
Br
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1045
eV/atom
Formation energy
-0.7788
eV/atom
Corrected total energy
-47.8040
eV
Raw total energy
-47.8040
eV

Electronic Structure

Indirect band gap
0.1639
eV
Direct band gap
0.3270
eV
DOS at Fermi level
2.0030
Total magnetisation
1.0017
μB

Additional Information

Prototype ID

AB6C8_645_spg2

Decomposition

GaBr Ga ErBr3

Computed at

2024-10-06 11:55:44.023306

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: agm072969923).

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 agm072969923
data_agm072969923
_cell_length_a     8.42031
_cell_length_b     9.03554
_cell_length_c     7.50288
_cell_angle_alpha  73.07862
_cell_angle_beta   81.23976
_cell_angle_gamma  79.74324
_cell_volume       534.32378
_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 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.74459 0.66273 0.18991 1.00000
  Ga2 Ga 0.57949 0.24738 0.70223 1.00000
  Ga3 Ga 0.27278 0.66129 0.67342 1.00000
  Ga4 Ga 0.25541 0.33727 0.81009 1.00000
  Ga5 Ga 0.42051 0.75262 0.29777 1.00000
  Ga6 Ga 0.72722 0.33871 0.32658 1.00000
  Br1 Br 0.60127 0.54646 0.68362 1.00000
  Br2 Br 0.39873 0.45354 0.31638 1.00000
  Br3 Br 0.31230 0.85144 0.91096 1.00000
  Br4 Br 0.86010 0.81884 0.84200 1.00000
  Br5 Br 0.03746 0.23455 0.66762 1.00000
  Br6 Br 0.68770 0.14856 0.08904 1.00000
  Br7 Br 0.13990 0.18116 0.15800 1.00000
  Br8 Br 0.96254 0.76545 0.33238 1.00000
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