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Pm2H3Au5

Alexandria ALEX

Alex-ID: agm006348976 · Space group: C2/m (#12)

Basic Information

Formula
Pm2H3Au5
Alex-ID
agm006348976
Elements
3
Sites
20
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
343.76
ų
Cell a
4.8759
Å
Cell b
7.2802
Å
Cell c
10.2899
Å
α angle
94.65
°
β angle
89.86
°
γ angle
109.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2H3Au5
Pm
4.00 · 20.0%
H
6.00 · 30.0%
Au
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1069
eV/atom
Formation energy
-0.4435
eV/atom
Corrected total energy
-80.0838
eV
Raw total energy
-80.0838
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0586
eV
DOS at Fermi level
4.6225
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_692_spg12

Decomposition

H6Au PmH3 PmAu3

Computed at

2024-02-24 11:01:31

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: agm006348976).

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 agm006348976
data_agm006348976
_cell_length_a     4.87585
_cell_length_b     7.28018
_cell_length_c     10.28985
_cell_angle_alpha  94.64716
_cell_angle_beta   89.86406
_cell_angle_gamma  109.16748
_cell_volume       343.76254
_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 0.59281 0.68609 0.33605 1.00000
  Pm2 Pm 0.40719 0.31391 0.66395 1.00000
  Pm3 Pm 0.37020 0.24557 0.05192 1.00000
  Pm4 Pm 0.62980 0.75443 0.94808 1.00000
  H1 H 0.83935 0.18085 0.03364 1.00000
  H2 H 0.16065 0.81915 0.96636 1.00000
  H3 H 0.91912 0.33772 0.60586 1.00000
  H4 H 0.08088 0.66228 0.39414 1.00000
  H5 H 0.53371 0.56258 0.11725 1.00000
  H6 H 0.46629 0.43742 0.88275 1.00000
  Au1 Au 0.80978 0.11879 0.47838 1.00000
  Au2 Au 0.19022 0.88121 0.52162 1.00000
  Au3 Au 0.77354 0.05008 0.18924 1.00000
  Au4 Au 0.83945 0.17993 0.84400 1.00000
  Au5 Au 0.22646 0.94992 0.81076 1.00000
  Au6 Au 0.16055 0.82007 0.15600 1.00000
  Au7 Au 0.35508 0.20704 0.34792 1.00000
  Au8 Au 0.64492 0.79296 0.65208 1.00000
  Au9 Au 0.03102 0.56636 0.70736 1.00000
  Au10 Au 0.96898 0.43364 0.29264 1.00000
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