Navigation

HEAS Data Platform · Materials Science Database

TmGa2Br5

Alexandria ALEX

Alex-ID: agm005890526 · Space group: C2/c (#15)

Basic Information

Formula
TmGa2Br5
Alex-ID
agm005890526
Elements
3
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
586.96
ų
Cell a
7.7035
Å
Cell b
10.8222
Å
Cell c
8.8766
Å
α angle
64.09
°
β angle
64.28
°
γ angle
69.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmGa2Br5
Tm
2.00 · 12.5%
Ga
4.00 · 25.0%
Br
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0351
eV/atom
Formation energy
-1.1900
eV/atom
Corrected total energy
-56.8288
eV
Raw total energy
-56.8288
eV

Electronic Structure

Indirect band gap
3.0636
eV
Direct band gap
3.2259
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_1039_spg15

Decomposition

GaBr TmBr3

Computed at

2023-08-25 02:51:39

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: agm005890526).

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 agm005890526
data_agm005890526
_cell_length_a     7.70348
_cell_length_b     10.82219
_cell_length_c     8.87660
_cell_angle_alpha  64.09357
_cell_angle_beta   64.28338
_cell_angle_gamma  69.15070
_cell_volume       586.96266
_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
  Tm1 Tm 0.95112 0.78393 0.31442 1.00000
  Tm2 Tm 0.95052 0.28393 0.81442 1.00000
  Ga1 Ga 0.60515 0.55504 0.29771 1.00000
  Ga2 Ga 0.29891 0.01128 0.33099 1.00000
  Ga3 Ga 0.54210 0.05504 0.79771 1.00000
  Ga4 Ga 0.35882 0.51128 0.83099 1.00000
  Br1 Br 0.71725 0.31890 0.62940 1.00000
  Br2 Br 0.98332 0.63475 0.11600 1.00000
  Br3 Br 0.18379 0.24807 0.99993 1.00000
  Br4 Br 0.33445 0.81890 0.12940 1.00000
  Br5 Br 0.26593 0.13475 0.61600 1.00000
  Br6 Br 0.56821 0.74807 0.49993 1.00000
  Br7 Br 0.63484 0.43275 0.01294 1.00000
  Br8 Br 0.91946 0.93275 0.51294 1.00000
  Br9 Br 0.81158 0.03368 0.06466 1.00000
  Br10 Br 0.09008 0.53368 0.56466 1.00000
Get direct link