Navigation

HEAS Data Platform · Materials Science Database

Pm2GaCu5

Alexandria ALEX

Alex-ID: agm005991709 · Space group: Cmcm (#63)

Basic Information

Formula
Pm2GaCu5
Alex-ID
agm005991709
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
289.98
ų
Cell a
4.2352
Å
Cell b
8.0360
Å
Cell c
8.8325
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2GaCu5
Pm
4.00 · 25.0%
Ga
2.00 · 12.5%
Cu
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0472
eV/atom
Formation energy
-0.2079
eV/atom
Corrected total energy
-69.9873
eV
Raw total energy
-69.9873
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0140
eV
DOS at Fermi level
11.0209
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_146_spg63

Decomposition

PmCu5 PmGaCu PmCu2

Computed at

2023-08-24 11:00:52

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: agm005991709).

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 agm005991709
data_agm005991709
_cell_length_a     4.23521
_cell_length_b     8.03596
_cell_length_c     8.83250
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.27880
_cell_volume       289.97994
_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 0.78998 0.57996 0.75000 1.00000
  Pm2 Pm 0.21002 0.42004 0.25000 1.00000
  Pm3 Pm 0.00000 0.00000 0.00000 1.00000
  Pm4 Pm 0.00000 0.00000 0.50000 1.00000
  Ga1 Ga 0.43946 0.87892 0.75000 1.00000
  Ga2 Ga 0.56054 0.12108 0.25000 1.00000
  Cu1 Cu 0.17798 0.35597 0.88797 1.00000
  Cu2 Cu 0.82202 0.64403 0.11203 1.00000
  Cu3 Cu 0.17798 0.35597 0.61203 1.00000
  Cu4 Cu 0.82202 0.64403 0.38797 1.00000
  Cu5 Cu 0.34483 0.68966 0.97957 1.00000
  Cu6 Cu 0.65517 0.31034 0.02043 1.00000
  Cu7 Cu 0.34483 0.68966 0.52043 1.00000
  Cu8 Cu 0.65517 0.31034 0.47957 1.00000
  Cu9 Cu 0.59872 0.19744 0.75000 1.00000
  Cu10 Cu 0.40128 0.80256 0.25000 1.00000
Get direct link