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Pm(H2Au)3

Alexandria ALEX

Alex-ID: agm007335829 · Space group: C2/m (#12)

Basic Information

Formula
Pm(H2Au)3
Alex-ID
agm007335829
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
115.74
ų
Cell a
4.3266
Å
Cell b
5.9828
Å
Cell c
5.2259
Å
α angle
108.19
°
β angle
114.37
°
γ angle
90.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(H2Au)3
Pm
1.00 · 10.0%
H
6.00 · 60.0%
Au
3.00 · 30.0%

Energy & Stability

Energy above hull
0.2147
eV/atom
Formation energy
-0.0743
eV/atom
Corrected total energy
-34.7641
eV
Raw total energy
-34.7641
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3385
eV
DOS at Fermi level
1.4388
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_942_spg12

Decomposition

H6Au PmH3 PmAu3

Computed at

2025-04-28 17:54:18

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: agm007335829).

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 agm007335829
data_agm007335829
_cell_length_a     4.32659
_cell_length_b     5.98280
_cell_length_c     5.22589
_cell_angle_alpha  108.19088
_cell_angle_beta   114.36829
_cell_angle_gamma  90.04662
_cell_volume       115.74257
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.36989 0.96809 0.73840 1.00000
  H2 H 0.13332 0.28798 0.80566 1.00000
  H3 H 0.63011 0.03191 0.26160 1.00000
  H4 H 0.86668 0.71202 0.19434 1.00000
  H5 H 0.32431 0.71097 0.19177 1.00000
  H6 H 0.67569 0.28903 0.80823 1.00000
  Au1 Au 0.50000 0.50000 0.00000 1.00000
  Au2 Au 0.25689 0.67468 0.51393 1.00000
  Au3 Au 0.74311 0.32532 0.48607 1.00000
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