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Pm2H2Au5

Alexandria ALEX

Alex-ID: agm006277161 · Space group: C2/m (#12)

Basic Information

Formula
Pm2H2Au5
Alex-ID
agm006277161
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
159.17
ų
Cell a
5.7156
Å
Cell b
5.7156
Å
Cell c
7.3762
Å
α angle
72.06
°
β angle
72.06
°
γ angle
44.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2H2Au5
Pm
2.00 · 22.2%
H
2.00 · 22.2%
Au
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0158
eV/atom
Formation energy
-0.5928
eV/atom
Corrected total energy
-37.7027
eV
Raw total energy
-37.7027
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2831
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_993_spg2

Decomposition

H6Au PmH3 PmAu3

Computed at

2024-02-20 20:29:15

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: agm006277161).

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 agm006277161
data_agm006277161
_cell_length_a     5.71561
_cell_length_b     5.71561
_cell_length_c     7.37616
_cell_angle_alpha  72.06208
_cell_angle_beta   72.06208
_cell_angle_gamma  44.46532
_cell_volume       159.17422
_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 0.37012 0.37012 0.76609 1.00000
  Pm2 Pm 0.62988 0.62988 0.23391 1.00000
  H1 H 0.21236 0.21236 0.09136 1.00000
  H2 H 0.78764 0.78764 0.90864 1.00000
  Au1 Au 0.34211 0.34211 0.21530 1.00000
  Au2 Au 0.65789 0.65789 0.78470 1.00000
  Au3 Au 0.10977 0.10977 0.56853 1.00000
  Au4 Au 0.89023 0.89023 0.43147 1.00000
  Au5 Au 0.00000 0.00000 0.00000 1.00000
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