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Pm3Ga5Cu6

Alexandria ALEX

Alex-ID: agm005706836 · Space group: Immm (#71)

Basic Information

Formula
Pm3Ga5Cu6
Alex-ID
agm005706836
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
246.28
ų
Cell a
4.3559
Å
Cell b
8.0938
Å
Cell c
8.0938
Å
α angle
65.65
°
β angle
74.39
°
γ angle
74.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Ga5Cu6
Pm
3.00 · 21.4%
Ga
5.00 · 35.7%
Cu
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0111
eV/atom
Formation energy
-0.3882
eV/atom
Corrected total energy
-59.7931
eV
Raw total energy
-59.7931
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0217
eV
DOS at Fermi level
7.9416
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C6_14_spg71

Decomposition

Pm(GaCu)2 PmGaCu Cu

Computed at

2023-06-30 08:01:05.276597

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: agm005706836).

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 agm005706836
data_agm005706836
_cell_length_a     4.35594
_cell_length_b     8.09378
_cell_length_c     8.09378
_cell_angle_alpha  65.64774
_cell_angle_beta   74.38976
_cell_angle_gamma  74.38976
_cell_volume       246.27680
_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 0.69696 0.30304 0.30304 1.00000
  Pm3 Pm 0.30304 0.69696 0.69696 1.00000
  Ga1 Ga 0.66167 0.69215 0.98451 1.00000
  Ga2 Ga 0.33833 0.30785 0.01549 1.00000
  Ga3 Ga 0.66167 0.98451 0.69215 1.00000
  Ga4 Ga 0.33833 0.01549 0.30785 1.00000
  Ga5 Ga 0.00000 0.50000 0.50000 1.00000
  Cu1 Cu 0.50000 0.69177 0.30823 1.00000
  Cu2 Cu 0.50000 0.30823 0.69177 1.00000
  Cu3 Cu 0.86856 0.41236 0.85052 1.00000
  Cu4 Cu 0.13144 0.58764 0.14948 1.00000
  Cu5 Cu 0.86856 0.85052 0.41236 1.00000
  Cu6 Cu 0.13144 0.14948 0.58764 1.00000
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