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Tm4GaH

Alexandria ALEX

Alex-ID: agm007369247 · Space group: C2/c (#15)

Basic Information

Formula
Tm4GaH
Alex-ID
agm007369247
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
270.05
ų
Cell a
7.7172
Å
Cell b
7.7172
Å
Cell c
6.6204
Å
α angle
74.69
°
β angle
74.69
°
γ angle
45.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4GaH
Tm
8.00 · 66.7%
Ga
2.00 · 16.7%
H
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1904
eV/atom
Formation energy
-0.2344
eV/atom
Corrected total energy
-51.1229
eV
Raw total energy
-51.1229
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0277
eV
DOS at Fermi level
11.8077
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC4_1113_spg74

Decomposition

Tm3Ga2 Tm TmH2

Computed at

2024-03-06 02:08:55.264186

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: agm007369247).

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 agm007369247
data_agm007369247
_cell_length_a     7.71725
_cell_length_b     7.71725
_cell_length_c     6.62036
_cell_angle_alpha  74.69203
_cell_angle_beta   74.69203
_cell_angle_gamma  45.63196
_cell_volume       270.04863
_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 0.68263 0.51671 0.05354 1.00000
  Tm2 Tm 0.48329 0.31737 0.44646 1.00000
  Tm3 Tm 0.31737 0.48329 0.94646 1.00000
  Tm4 Tm 0.51671 0.68263 0.55354 1.00000
  Tm5 Tm 0.26826 0.09887 0.86261 1.00000
  Tm6 Tm 0.90113 0.73174 0.63739 1.00000
  Tm7 Tm 0.73174 0.90113 0.13739 1.00000
  Tm8 Tm 0.09887 0.26826 0.36261 1.00000
  Ga1 Ga 0.88738 0.11262 0.75000 1.00000
  Ga2 Ga 0.11262 0.88738 0.25000 1.00000
  H1 H 0.00000 0.50000 0.00000 1.00000
  H2 H 0.50000 0.00000 0.50000 1.00000
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