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Pm3Ga2Au9

Alexandria ALEX

Alex-ID: agm005604165 · Space group: Immm (#71)

Basic Information

Formula
Pm3Ga2Au9
Alex-ID
agm005604165
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
298.53
ų
Cell a
4.6847
Å
Cell b
8.5492
Å
Cell c
8.5492
Å
α angle
67.43
°
β angle
74.10
°
γ angle
74.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Ga2Au9
Pm
3.00 · 21.4%
Ga
2.00 · 14.3%
Au
9.00 · 64.3%

Energy & Stability

Energy above hull
0.0707
eV/atom
Formation energy
-0.5635
eV/atom
Corrected total energy
-57.6955
eV
Raw total energy
-57.6955
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0587
eV
DOS at Fermi level
6.2244
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_126_spg71

Decomposition

Pm2(GaAu3)3 PmAu3 Pm(GaAu)2

Computed at

2023-06-14 01:50:47.230930

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: agm005604165).

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 agm005604165
data_agm005604165
_cell_length_a     4.68471
_cell_length_b     8.54920
_cell_length_c     8.54920
_cell_angle_alpha  67.43138
_cell_angle_beta   74.09844
_cell_angle_gamma  74.09844
_cell_volume       298.53467
_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 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.71512 0.28488 0.28488 1.00000
  Pm3 Pm 0.28488 0.71512 0.71512 1.00000
  Ga1 Ga 0.50000 0.33421 0.66579 1.00000
  Ga2 Ga 0.50000 0.66579 0.33421 1.00000
  Au1 Au 0.00000 0.50000 0.50000 1.00000
  Au2 Au 0.64102 0.00104 0.71693 1.00000
  Au3 Au 0.35898 0.99896 0.28307 1.00000
  Au4 Au 0.64102 0.71693 0.00104 1.00000
  Au5 Au 0.35898 0.28307 0.99896 1.00000
  Au6 Au 0.85298 0.85247 0.44157 1.00000
  Au7 Au 0.14702 0.14753 0.55843 1.00000
  Au8 Au 0.85298 0.44157 0.85247 1.00000
  Au9 Au 0.14702 0.55843 0.14753 1.00000
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