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GeTeBr2

Alexandria ALEX

Alex-ID: agm005704543 · Space group: Pnna (#52)

Basic Information

Formula
GeTeBr2
Alex-ID
agm005704543
Elements
3
Sites
16
Space group
Pnna (#52)
Crystal system
orthorhombic
Volume
731.26
ų
Cell a
6.1982
Å
Cell b
6.7058
Å
Cell c
17.5936
Å
α angle
90.13
°
β angle
90.00
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GeTeBr2
Ge
4.00 · 25.0%
Te
4.00 · 25.0%
Br
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0408
eV/atom
Formation energy
-0.3780
eV/atom
Corrected total energy
-50.4672
eV
Raw total energy
-50.4672
eV

Electronic Structure

Indirect band gap
1.6792
eV
Direct band gap
1.6803
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_9022_spg52

Decomposition

Te GeBr2

Computed at

2023-07-14 17:37:44.252134

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: agm005704543).

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 agm005704543
data_agm005704543
_cell_length_a     6.19817
_cell_length_b     6.70581
_cell_length_c     17.59361
_cell_angle_alpha  90.12587
_cell_angle_beta   89.99997
_cell_angle_gamma  90.00657
_cell_volume       731.25543
_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 0.99998 0.25095 0.32192 1.00000
  Ge2 Ge 0.00002 0.74905 0.67808 1.00000
  Ge3 Ge 0.49998 0.24904 0.17809 1.00000
  Ge4 Ge 0.50002 0.75096 0.82191 1.00000
  Te1 Te 0.75014 0.50237 0.75028 1.00000
  Te2 Te 0.24986 0.49763 0.24972 1.00000
  Te3 Te 0.25007 0.99763 0.74970 1.00000
  Te4 Te 0.74993 0.00237 0.25030 1.00000
  Br1 Br 0.30804 0.02736 0.10063 1.00000
  Br2 Br 0.69196 0.97264 0.89937 1.00000
  Br3 Br 0.80807 0.47261 0.39936 1.00000
  Br4 Br 0.19193 0.52739 0.60064 1.00000
  Br5 Br 0.30797 0.53077 0.89960 1.00000
  Br6 Br 0.69203 0.46923 0.10040 1.00000
  Br7 Br 0.80800 0.96921 0.60041 1.00000
  Br8 Br 0.19200 0.03079 0.39959 1.00000
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