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PmHAu2

Alexandria ALEX

Alex-ID: agm005806323 · Space group: Cmcm (#63)

Basic Information

Formula
PmHAu2
Alex-ID
agm005806323
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
147.24
ų
Cell a
3.9308
Å
Cell b
7.8424
Å
Cell c
5.1780
Å
α angle
90.00
°
β angle
112.72
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmHAu2
Pm
2.00 · 25.0%
H
2.00 · 25.0%
Au
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1710
eV/atom
Formation energy
-0.5085
eV/atom
Corrected total energy
-33.1579
eV
Raw total energy
-33.1579
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1365
eV
DOS at Fermi level
2.2861
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_975_spg63

Decomposition

PmH3 PmAu3

Computed at

2023-07-10 03:56:47.022908

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: agm005806323).

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 agm005806323
data_agm005806323
_cell_length_a     3.93081
_cell_length_b     7.84242
_cell_length_c     5.17805
_cell_angle_alpha  89.99999
_cell_angle_beta   112.72015
_cell_angle_gamma  90.00000
_cell_volume       147.23752
_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 0.93338 0.25000 0.37323 1.00000
  Pm2 Pm 0.06662 0.75000 0.62677 1.00000
  H1 H 0.67293 0.75000 0.83535 1.00000
  H2 H 0.32707 0.25000 0.16465 1.00000
  Au1 Au 0.35614 0.55273 0.21063 1.00000
  Au2 Au 0.64386 0.44727 0.78937 1.00000
  Au3 Au 0.35614 0.94727 0.21063 1.00000
  Au4 Au 0.64386 0.05273 0.78937 1.00000
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