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PmGaCu2H7

Alexandria ALEX

Alex-ID: agm095456876 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
PmGaCu2H7
Alex-ID
agm095456876
Elements
4
Sites
22
Space group
P1 (#1)
Crystal system
triclinic
Volume
240.68
ų
Cell a
5.2937
Å
Cell b
6.4969
Å
Cell c
7.1812
Å
α angle
101.56
°
β angle
95.90
°
γ angle
88.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmGaCu2H7
Pm
2.00 · 9.1%
Ga
2.00 · 9.1%
Cu
4.00 · 18.2%
H
14.00 · 63.6%

Energy & Stability

Energy above hull
0.1598
eV/atom
Formation energy
-0.1083
eV/atom
Corrected total energy
-79.9392
eV
Raw total energy
-79.9392
eV

Electronic Structure

Indirect band gap
0.5194
eV
Direct band gap
0.8326
eV
DOS at Fermi level
-0.0598
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D7_456_spg1

Decomposition

Ga4Cu9 Ga2Cu PmH3 CuH4

Computed at

2025-05-27 22:20:54

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: agm095456876).

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 agm095456876
data_agm095456876
_cell_length_a     5.29369
_cell_length_b     6.49686
_cell_length_c     7.18115
_cell_angle_alpha  101.56307
_cell_angle_beta   95.89767
_cell_angle_gamma  88.47997
_cell_volume       240.67930
_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
  Pm1 Pm 0.68209 0.87407 0.69964 1.00000
  Pm2 Pm 0.37451 0.89669 0.17330 1.00000
  Ga1 Ga 0.84065 0.27851 0.06448 1.00000
  Ga2 Ga 0.01196 0.47549 0.58446 1.00000
  Cu1 Cu 0.19206 0.11536 0.68738 1.00000
  Cu2 Cu 0.86154 0.10838 0.39824 1.00000
  Cu3 Cu 0.59727 0.47404 0.34857 1.00000
  Cu4 Cu 0.48166 0.46553 0.74863 1.00000
  H1 H 0.04958 0.11345 0.23075 1.00000
  H2 H 0.12423 0.97837 0.84860 1.00000
  H3 H 0.80705 0.55578 0.78382 1.00000
  H4 H 0.03696 0.63790 0.10145 1.00000
  H5 H 0.59585 0.21261 0.30011 1.00000
  H6 H 0.45453 0.23152 0.79255 1.00000
  H7 H 0.89532 0.18619 0.63649 1.00000
  H8 H 0.31829 0.94280 0.51151 1.00000
  H9 H 0.72971 0.87318 0.37482 1.00000
  H10 H 0.96476 0.74161 0.09289 1.00000
  H11 H 0.41425 0.55865 0.18814 1.00000
  H12 H 0.42527 0.69885 0.87480 1.00000
  H13 H 0.66388 0.01506 0.00956 1.00000
  H14 H 0.47857 0.57497 0.54983 1.00000
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