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Pm2Cu5Au

Alexandria ALEX

Alex-ID: agm005991898 · Space group: Cmcm (#63)

Basic Information

Formula
Pm2Cu5Au
Alex-ID
agm005991898
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
294.68
ų
Cell a
4.1939
Å
Cell b
8.0690
Å
Cell c
9.0176
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Cu5Au
Pm
4.00 · 25.0%
Cu
10.00 · 62.5%
Au
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0503
eV/atom
Formation energy
-0.2420
eV/atom
Corrected total energy
-71.0285
eV
Raw total energy
-71.0285
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
9.5168
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_146_spg63

Decomposition

PmCu5 PmAu

Computed at

2023-08-24 11:12:24

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: agm005991898).

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 agm005991898
data_agm005991898
_cell_length_a     4.19393
_cell_length_b     8.06904
_cell_length_c     9.01757
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.06281
_cell_volume       294.67829
_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 0.79462 0.58924 0.75000 1.00000
  Pm2 Pm 0.20538 0.41076 0.25000 1.00000
  Pm3 Pm 0.00000 0.00000 0.00000 1.00000
  Pm4 Pm 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.17822 0.35644 0.88435 1.00000
  Cu2 Cu 0.82178 0.64356 0.11565 1.00000
  Cu3 Cu 0.17822 0.35644 0.61565 1.00000
  Cu4 Cu 0.82178 0.64356 0.38435 1.00000
  Cu5 Cu 0.33805 0.67610 0.98515 1.00000
  Cu6 Cu 0.66195 0.32390 0.01485 1.00000
  Cu7 Cu 0.33805 0.67610 0.51485 1.00000
  Cu8 Cu 0.66195 0.32390 0.48515 1.00000
  Cu9 Cu 0.60708 0.21416 0.75000 1.00000
  Cu10 Cu 0.39292 0.78584 0.25000 1.00000
  Au1 Au 0.44087 0.88175 0.75000 1.00000
  Au2 Au 0.55913 0.11825 0.25000 1.00000
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