Navigation

HEAS Data Platform · Materials Science Database

Pm2GaH7

Alexandria ALEX

Alex-ID: agm006201192 · Space group: R-3m (#166)

Basic Information

Formula
Pm2GaH7
Alex-ID
agm006201192
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
143.78
ų
Cell a
5.1249
Å
Cell b
5.1254
Å
Cell c
6.9778
Å
α angle
111.50
°
β angle
68.47
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2GaH7
H
7.00 · 70.0%
Ga
1.00 · 10.0%
Pm
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3601
eV/atom
Formation energy
-0.1797
eV/atom
Corrected total energy
-37.0058
eV
Raw total energy
-37.0058
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2258
eV
DOS at Fermi level
2.9030
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_484_spg166

Decomposition

GaH6 PmH3 Ga

Computed at

2023-11-18 18:48:09

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: agm006201192).

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 agm006201192
data_agm006201192
_cell_length_a     5.12493
_cell_length_b     5.12538
_cell_length_c     6.97777
_cell_angle_alpha  111.50047
_cell_angle_beta   68.47208
_cell_angle_gamma  120.00963
_cell_volume       143.78345
_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
  H1 H 0.10676 0.76486 0.13879 1.00000
  H2 H 0.83969 0.94670 0.85482 1.00000
  H3 H 0.38255 0.48950 0.85477 1.00000
  H4 H 0.10679 0.22209 0.13888 1.00000
  H5 H 0.47302 0.85541 0.49682 1.00000
  H6 H 0.56409 0.22219 0.13885 1.00000
  H7 H 0.83970 0.48947 0.85475 1.00000
  Ga1 Ga 0.97326 0.35572 0.99684 1.00000
  Pm1 Pm 0.35857 0.97063 0.84114 1.00000
  Pm2 Pm 0.58796 0.74081 0.15250 1.00000
Get direct link