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Tm5(GaH)2

Alexandria ALEX

Alex-ID: agm007019141 · Space group: C2/m (#12)

Basic Information

Formula
Tm5(GaH)2
Alex-ID
agm007019141
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
179.20
ų
Cell a
6.3577
Å
Cell b
6.3577
Å
Cell c
6.1209
Å
α angle
81.27
°
β angle
81.27
°
γ angle
47.26
°

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
0.1211
eV/atom
Formation energy
-0.4453
eV/atom
Corrected total energy
-38.9031
eV
Raw total energy
-38.9031
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3158
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_481_spg12

Decomposition

Tm3Ga2 Tm TmH2

Computed at

2024-03-05 06:47:43.126020

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: agm007019141).

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 agm007019141
data_agm007019141
_cell_length_a     6.35770
_cell_length_b     6.35770
_cell_length_c     6.12093
_cell_angle_alpha  81.26835
_cell_angle_beta   81.26835
_cell_angle_gamma  47.26279
_cell_volume       179.20388
_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 0.33237 0.33237 0.89422 1.00000
  Tm2 Tm 0.66763 0.66763 0.10578 1.00000
  Tm3 Tm 0.15542 0.15542 0.46653 1.00000
  Tm4 Tm 0.84458 0.84458 0.53347 1.00000
  Tm5 Tm 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.42593 0.42593 0.33213 1.00000
  Ga2 Ga 0.57407 0.57407 0.66787 1.00000
  H1 H 0.16605 0.16605 0.11367 1.00000
  H2 H 0.83395 0.83395 0.88633 1.00000
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