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Pm3Ga3Au8

Alexandria ALEX

Alex-ID: agm003376474 · Space group: Immm (#71)

Basic Information

Formula
Pm3Ga3Au8
Alex-ID
agm003376474
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
295.35
ų
Cell a
4.5883
Å
Cell b
8.4842
Å
Cell c
8.4842
Å
α angle
71.53
°
β angle
74.31
°
γ angle
74.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Ga3Au8
Pm
3.00 · 21.4%
Ga
3.00 · 21.4%
Au
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0558
eV/atom
Formation energy
-0.5885
eV/atom
Corrected total energy
-57.7972
eV
Raw total energy
-57.7972
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0153
eV
DOS at Fermi level
6.4025
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

Pm2(GaAu3)3 PmAu3 Pm(GaAu)2

Computed at

2022-02-08 23:44:53.489240

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: agm003376474).

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 agm003376474
data_agm003376474
_cell_length_a     4.58826
_cell_length_b     8.48415
_cell_length_c     8.48415
_cell_angle_alpha  71.53114
_cell_angle_beta   74.31182
_cell_angle_gamma  74.31182
_cell_volume       295.35099
_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 0.79823 0.20177 0.20177 1.00000
  Pm3 Pm 0.20177 0.79823 0.79823 1.00000
  Ga1 Ga 0.50000 0.00000 0.00000 1.00000
  Ga2 Ga 0.00000 0.80835 0.19165 1.00000
  Ga3 Ga 0.00000 0.19165 0.80835 1.00000
  Au1 Au 0.62780 0.07740 0.66700 1.00000
  Au2 Au 0.37220 0.92260 0.33300 1.00000
  Au3 Au 0.62780 0.66700 0.07740 1.00000
  Au4 Au 0.37220 0.33300 0.92260 1.00000
  Au5 Au 0.84496 0.79202 0.51806 1.00000
  Au6 Au 0.15504 0.20798 0.48194 1.00000
  Au7 Au 0.84496 0.51806 0.79202 1.00000
  Au8 Au 0.15504 0.48194 0.20798 1.00000
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