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Tm3Ga3H2

Alexandria ALEX

Alex-ID: agm006344352 · Space group: Immm (#71)

Basic Information

Formula
Tm3Ga3H2
Alex-ID
agm006344352
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
136.23
ų
Cell a
8.4600
Å
Cell b
8.4600
Å
Cell c
3.8807
Å
α angle
76.74
°
β angle
76.74
°
γ angle
30.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Ga3H2
Tm
3.00 · 37.5%
Ga
3.00 · 37.5%
H
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1152
eV/atom
Formation energy
-0.5734
eV/atom
Corrected total energy
-33.5691
eV
Raw total energy
-33.5691
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1971
eV
DOS at Fermi level
2.5477
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_15_spg12

Decomposition

TmGa Tm3Ga5 TmH2

Computed at

2024-02-23 20:15:39

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: agm006344352).

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 agm006344352
data_agm006344352
_cell_length_a     8.45995
_cell_length_b     8.45995
_cell_length_c     3.88069
_cell_angle_alpha  76.73507
_cell_angle_beta   76.73507
_cell_angle_gamma  30.32788
_cell_volume       136.22559
_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 0.18747 0.18747 0.31264 1.00000
  Tm2 Tm 0.81253 0.81253 0.68736 1.00000
  Tm3 Tm 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.62037 0.62037 0.88007 1.00000
  Ga2 Ga 0.50000 0.50000 0.50000 1.00000
  Ga3 Ga 0.37963 0.37963 0.11993 1.00000
  H1 H 0.26500 0.26500 0.73481 1.00000
  H2 H 0.73500 0.73500 0.26519 1.00000
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