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Er8Ge4Te3Br

Alexandria ALEX

Alex-ID: agm046667331 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Er8Ge4Te3Br
Alex-ID
agm046667331
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
427.77
ų
Cell a
8.5288
Å
Cell b
8.5288
Å
Cell c
8.5288
Å
α angle
58.91
°
β angle
58.91
°
γ angle
58.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er8Ge4Te3Br
Er
8.00 · 50.0%
Ge
4.00 · 25.0%
Te
3.00 · 18.8%
Br
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0191
eV/atom
Formation energy
-1.1466
eV/atom
Corrected total energy
-84.4150
eV
Raw total energy
-84.4150
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6107
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Er2GeTe Er2GeBr2 Er5Ge3 Er3GeTe2

Computed at

2025-03-25 06:17:58

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: agm046667331).

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 agm046667331
data_agm046667331
_cell_length_a     8.52882
_cell_length_b     8.52882
_cell_length_c     8.52882
_cell_angle_alpha  58.91026
_cell_angle_beta   58.91026
_cell_angle_gamma  58.91026
_cell_volume       427.77426
_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 0.26356 0.26356 0.75921 1.00000
  Er2 Er 0.75921 0.26356 0.26356 1.00000
  Er3 Er 0.23938 0.23938 0.23938 1.00000
  Er4 Er 0.26356 0.75921 0.26356 1.00000
  Er5 Er 0.73644 0.24079 0.73644 1.00000
  Er6 Er 0.76062 0.76062 0.76062 1.00000
  Er7 Er 0.24079 0.73644 0.73644 1.00000
  Er8 Er 0.73644 0.73644 0.24079 1.00000
  Ge1 Ge 0.50000 0.50000 0.50000 1.00000
  Ge2 Ge 0.00000 0.50000 0.00000 1.00000
  Ge3 Ge 0.50000 0.00000 0.00000 1.00000
  Ge4 Ge 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.00000 0.50000 0.50000 1.00000
  Te2 Te 0.50000 0.50000 0.00000 1.00000
  Te3 Te 0.50000 0.00000 0.50000 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
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