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PmGaAu4

Alexandria ALEX

Alex-ID: agm003741900 · Space group: Cmcm (#63)

Basic Information

Formula
PmGaAu4
Alex-ID
agm003741900
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
256.06
ų
Cell a
5.0257
Å
Cell b
7.3440
Å
Cell c
7.3788
Å
α angle
90.00
°
β angle
109.91
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmGaAu4
Pm
2.00 · 16.7%
Ga
2.00 · 16.7%
Au
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1181
eV/atom
Formation energy
-0.4274
eV/atom
Corrected total energy
-46.9078
eV
Raw total energy
-46.9078
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0338
eV
DOS at Fermi level
3.7287
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1123_spg63

Decomposition

Pm2(GaAu3)3 PmAu3

Computed at

2022-04-18 12:41:45.759423

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: agm003741900).

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 agm003741900
data_agm003741900
_cell_length_a     5.02567
_cell_length_b     7.34396
_cell_length_c     7.37880
_cell_angle_alpha  90.00000
_cell_angle_beta   109.91024
_cell_angle_gamma  90.00000
_cell_volume       256.06068
_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 0.38131 0.75000 0.76261 1.00000
  Pm2 Pm 0.61869 0.25000 0.23739 1.00000
  Ga1 Ga 0.13658 0.75000 0.27316 1.00000
  Ga2 Ga 0.86342 0.25000 0.72684 1.00000
  Au1 Au 0.21287 0.43549 0.42574 1.00000
  Au2 Au 0.78713 0.56451 0.57426 1.00000
  Au3 Au 0.21287 0.06451 0.42574 1.00000
  Au4 Au 0.78713 0.93549 0.57426 1.00000
  Au5 Au 0.59304 0.75000 0.18608 1.00000
  Au6 Au 0.40696 0.25000 0.81392 1.00000
  Au7 Au 0.00000 0.50000 0.00000 1.00000
  Au8 Au 0.00000 0.00000 0.00000 1.00000
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