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Ga2AgTe3Br

Alexandria ALEX

Alex-ID: agm050733798 · Space group: Cm (#8)

Basic Information

Formula
Ga2AgTe3Br
Alex-ID
agm050733798
Elements
4
Sites
7
Space group
Cm (#8)
Crystal system
monoclinic
Volume
237.61
ų
Cell a
7.4047
Å
Cell b
7.4047
Å
Cell c
7.9251
Å
α angle
81.54
°
β angle
98.46
°
γ angle
146.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga2AgTe3Br
Ga
2.00 · 28.6%
Ag
1.00 · 14.3%
Te
3.00 · 42.9%
Br
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0356
eV/atom
Formation energy
-0.3768
eV/atom
Corrected total energy
-22.6453
eV
Raw total energy
-22.6453
eV

Electronic Structure

Indirect band gap
0.4495
eV
Direct band gap
0.4596
eV
DOS at Fermi level
0.0750
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D3_80_spg8

Decomposition

GaTeBr GaAgTe2

Computed at

2025-04-18 01:47:07

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: agm050733798).

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 agm050733798
data_agm050733798
_cell_length_a     7.40471
_cell_length_b     7.40471
_cell_length_c     7.92511
_cell_angle_alpha  81.54229
_cell_angle_beta   98.45771
_cell_angle_gamma  146.39971
_cell_volume       237.61275
_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
  Ga1 Ga 0.56216 0.43784 0.18263 1.00000
  Ga2 Ga 0.80940 0.19060 0.94891 1.00000
  Ag1 Ag 0.31352 0.68648 0.46581 1.00000
  Te1 Te 0.00167 0.99833 0.98700 1.00000
  Te2 Te 0.24307 0.75693 0.76800 1.00000
  Te3 Te 0.75029 0.24971 0.25070 1.00000
  Br1 Br 0.51278 0.48722 0.45945 1.00000
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