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Tm5GaTe4

Alexandria ALEX

Alex-ID: agm003660144 · Space group: I4/m (#87)

Basic Information

Formula
Tm5GaTe4
Alex-ID
agm003660144
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
278.36
ų
Cell a
6.0326
Å
Cell b
7.4325
Å
Cell c
7.4325
Å
α angle
80.52
°
β angle
66.06
°
γ angle
66.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm5GaTe4
Tm
5.00 · 50.0%
Ga
1.00 · 10.0%
Te
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0073
eV/atom
Formation energy
-1.1300
eV/atom
Corrected total energy
-49.2534
eV
Raw total energy
-49.2534
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4663
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

Tm2GaTe Tm6GaTe5

Computed at

2022-04-06 13:18:54.841612

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: agm003660144).

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 agm003660144
data_agm003660144
_cell_length_a     6.03263
_cell_length_b     7.43245
_cell_length_c     7.43245
_cell_angle_alpha  80.52028
_cell_angle_beta   66.05682
_cell_angle_gamma  66.05682
_cell_volume       278.36482
_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 0.90471 0.37048 0.82212 1.00000
  Tm2 Tm 0.27520 0.82212 0.62952 1.00000
  Tm3 Tm 0.72683 0.17788 0.37048 1.00000
  Tm4 Tm 0.09731 0.62952 0.17788 1.00000
  Tm5 Tm 0.50118 1.00000 1.00000 1.00000
  Ga1 Ga 0.00110 0.00000 0.00000 1.00000
  Te1 Te 0.41011 0.39727 0.78448 1.00000
  Te2 Te 0.80739 0.78448 0.60273 1.00000
  Te3 Te 0.19459 0.21552 0.39727 1.00000
  Te4 Te 0.59186 0.60273 0.21552 1.00000
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