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PmGa4Cu3Ag

Alexandria ALEX

Alex-ID: agm085779953 · Space group: P6/mmm (#191)

Basic Information

Formula
PmGa4Cu3Ag
Alex-ID
agm085779953
Elements
4
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
157.74
ų
Cell a
5.3396
Å
Cell b
5.3396
Å
Cell c
6.3885
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmGa4Cu3Ag
Pm
1.00 · 11.1%
Ga
4.00 · 44.4%
Cu
3.00 · 33.3%
Ag
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1802
eV/atom
Formation energy
-0.1361
eV/atom
Corrected total energy
-33.4236
eV
Raw total energy
-33.4236
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1773
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D4_218_spg191

Decomposition

PmGa3Cu Pm2Ga5Cu3 Pm(GaCu)6 Ag

Computed at

2025-02-23 00:46:49

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: agm085779953).

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 agm085779953
data_agm085779953
_cell_length_a     5.33963
_cell_length_b     5.33963
_cell_length_c     6.38846
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       157.74264
_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
  Ga1 Ga 0.33333 0.66667 0.80457 1.00000
  Ga2 Ga 0.66667 0.33333 0.19543 1.00000
  Ga3 Ga 0.66667 0.33333 0.80457 1.00000
  Ga4 Ga 0.33333 0.66667 0.19543 1.00000
  Cu1 Cu 0.00000 0.50000 0.50000 1.00000
  Cu2 Cu 0.50000 0.00000 0.50000 1.00000
  Cu3 Cu 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.50000 1.00000
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