Navigation

HEAS Data Platform · Materials Science Database

Pm8P4Au

Alexandria ALEX

Alex-ID: agm097326508 · Space group: Pm (#6)

Basic Information

Formula
Pm8P4Au
Alex-ID
agm097326508
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
372.18
ų
Cell a
3.9716
Å
Cell b
10.2709
Å
Cell c
10.5419
Å
α angle
59.94
°
β angle
90.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm8P4Au
Pm
8.00 · 61.5%
P
4.00 · 30.8%
Au
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1780
eV/atom
Formation energy
-0.9237
eV/atom
Corrected total energy
-74.9305
eV
Raw total energy
-74.9305
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
14.5586
Total magnetisation
1.1618
μB

Additional Information

Prototype ID

AB4C8_752_spg2

Decomposition

Pm6P5 Pm2Au Pm

Computed at

2025-06-18 03:24:13

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: agm097326508).

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 agm097326508
data_agm097326508
_cell_length_a     3.97158
_cell_length_b     10.27089
_cell_length_c     10.54188
_cell_angle_alpha  59.93838
_cell_angle_beta   90.03014
_cell_angle_gamma  90.00422
_cell_volume       372.17760
_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 0.23148 0.38373 0.09510 1.00000
  Pm2 Pm 0.23164 0.78356 0.08281 1.00000
  Pm3 Pm 0.72996 0.62770 0.51807 1.00000
  Pm4 Pm 0.23074 0.06374 0.64630 1.00000
  Pm5 Pm 0.73043 0.02242 0.35565 1.00000
  Pm6 Pm 0.73025 0.38034 0.40573 1.00000
  Pm7 Pm 0.73060 0.23702 0.84583 1.00000
  Pm8 Pm 0.73092 0.71363 0.79427 1.00000
  P1 P 0.73114 0.95145 0.86188 1.00000
  P2 P 0.73167 0.56899 0.10426 1.00000
  P3 P 0.23027 0.37190 0.61116 1.00000
  P4 P 0.23048 0.82185 0.56563 1.00000
  Au1 Au 0.23042 0.07366 0.11330 1.00000
Get direct link