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Er2GeBr2

Alexandria ALEX

Alex-ID: agm002214751 · Space group: R-3m (#166)

Basic Information

Formula
Er2GeBr2
Alex-ID
agm002214751
Elements
3
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
153.77
ų
Cell a
4.1067
Å
Cell b
4.1068
Å
Cell c
10.7906
Å
α angle
79.04
°
β angle
79.05
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2GeBr2
Ge
1.00 · 20.0%
Br
2.00 · 40.0%
Er
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.4323
eV/atom
Corrected total energy
-24.2505
eV
Raw total energy
-24.2505
eV

Electronic Structure

Indirect band gap
0.1636
eV
Direct band gap
0.5486
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_46_spg166

Decomposition

Er2GeBr2

Computed at

2018-06-26 02:06:32

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: agm002214751).

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 agm002214751
data_agm002214751
_cell_length_a     4.10670
_cell_length_b     4.10682
_cell_length_c     10.79065
_cell_angle_alpha  79.04038
_cell_angle_beta   79.05132
_cell_angle_gamma  60.00425
_cell_volume       153.77275
_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
  Ge1 Ge 1.00000 1.00000 1.00000 1.00000
  Br1 Br 0.22841 0.22818 0.31577 1.00000
  Br2 Br 0.77160 0.77183 0.68423 1.00000
  Er1 Er 0.61705 0.61679 0.14921 1.00000
  Er2 Er 0.38295 0.38320 0.85078 1.00000
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