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Pm4HAu8

Alexandria ALEX

Alex-ID: agm097647848 · Space group: Cmmm (#65)

Basic Information

Formula
Pm4HAu8
Alex-ID
agm097647848
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
293.30
ų
Cell a
9.4114
Å
Cell b
9.4114
Å
Cell c
3.7920
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4HAu8
Pm
4.00 · 30.8%
H
1.00 · 7.7%
Au
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1648
eV/atom
Formation energy
-0.5960
eV/atom
Corrected total energy
-56.2089
eV
Raw total energy
-56.2089
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5586
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_392_spg12

Decomposition

PmAu2 PmH3 PmAu3

Computed at

2025-06-16 02:00:30

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: agm097647848).

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 agm097647848
data_agm097647848
_cell_length_a     9.41141
_cell_length_b     9.41141
_cell_length_c     3.79200
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.16412
_cell_volume       293.29582
_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 0.50000 0.50000 0.50000 1.00000
  Pm2 Pm 0.00000 0.50000 0.50000 1.00000
  Pm3 Pm 0.00000 0.00000 0.50000 1.00000
  Pm4 Pm 0.50000 0.00000 0.50000 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.33280 0.66720 0.00000 1.00000
  Au2 Au 0.83604 0.66680 0.00000 1.00000
  Au3 Au 0.83422 0.16578 0.00000 1.00000
  Au4 Au 0.33320 0.16396 0.00000 1.00000
  Au5 Au 0.66680 0.83604 0.00000 1.00000
  Au6 Au 0.16578 0.83422 0.00000 1.00000
  Au7 Au 0.16396 0.33320 0.00000 1.00000
  Au8 Au 0.66720 0.33280 0.00000 1.00000
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