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Tm5(GaH)2

Alexandria ALEX

Alex-ID: agm007199801 · Space group: C2/m (#12)

Basic Information

Formula
Tm5(GaH)2
Alex-ID
agm007199801
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
181.21
ų
Cell a
6.4523
Å
Cell b
6.4523
Å
Cell c
8.2064
Å
α angle
80.12
°
β angle
80.12
°
γ angle
32.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm5(GaH)2
Tm
5.00 · 55.6%
Ga
2.00 · 22.2%
H
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0727
eV/atom
Formation energy
-0.4937
eV/atom
Corrected total energy
-39.3393
eV
Raw total energy
-39.3393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5962
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_487_spg12

Decomposition

Tm3Ga2 Tm TmH2

Computed at

2024-03-05 06:52:32.999140

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: agm007199801).

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 agm007199801
data_agm007199801
_cell_length_a     6.45228
_cell_length_b     6.45228
_cell_length_c     8.20644
_cell_angle_alpha  80.12117
_cell_angle_beta   80.12117
_cell_angle_gamma  32.62192
_cell_volume       181.21419
_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 0.25621 0.25621 0.67263 1.00000
  Tm2 Tm 0.74379 0.74379 0.32737 1.00000
  Tm3 Tm 0.12249 0.12249 0.05946 1.00000
  Tm4 Tm 0.87751 0.87751 0.94054 1.00000
  Tm5 Tm 0.00000 0.00000 0.50000 1.00000
  Ga1 Ga 0.43935 0.43935 0.23527 1.00000
  Ga2 Ga 0.56065 0.56065 0.76473 1.00000
  H1 H 0.15054 0.15054 0.31796 1.00000
  H2 H 0.84946 0.84946 0.68204 1.00000
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