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Ge2Br3F

Alexandria ALEX

Alex-ID: agm005687942 · Space group: C2/m (#12)

Basic Information

Formula
Ge2Br3F
Alex-ID
agm005687942
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
402.47
ų
Cell a
3.9932
Å
Cell b
10.3373
Å
Cell c
10.7106
Å
α angle
111.47
°
β angle
90.00
°
γ angle
101.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ge2Br3F
Ge
4.00 · 33.3%
Br
6.00 · 50.0%
F
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0381
eV/atom
Formation energy
-0.9831
eV/atom
Corrected total energy
-43.1453
eV
Raw total energy
-43.1452
eV

Electronic Structure

Indirect band gap
2.5327
eV
Direct band gap
2.6239
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2416_spg12

Decomposition

GeBr2 GeF2

Computed at

2023-08-17 23:01:19.858757

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: agm005687942).

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 agm005687942
data_agm005687942
_cell_length_a     3.99323
_cell_length_b     10.33732
_cell_length_c     10.71055
_cell_angle_alpha  111.47409
_cell_angle_beta   89.99960
_cell_angle_gamma  101.13634
_cell_volume       402.47384
_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 0.08500 0.17000 0.76946 1.00000
  Ge2 Ge 0.91500 0.83000 0.23054 1.00000
  Ge3 Ge 0.35378 0.70755 0.49852 1.00000
  Ge4 Ge 0.64622 0.29245 0.50148 1.00000
  Br1 Br 0.94986 0.89972 0.69812 1.00000
  Br2 Br 0.05014 0.10028 0.30188 1.00000
  Br3 Br 0.39422 0.78844 0.05383 1.00000
  Br4 Br 0.60578 0.21156 0.94617 1.00000
  Br5 Br 0.22756 0.45512 0.66071 1.00000
  Br6 Br 0.77244 0.54488 0.33929 1.00000
  F1 F 0.58761 0.17522 0.60248 1.00000
  F2 F 0.41239 0.82478 0.39752 1.00000
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