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Pm3Ga9Cu2

Alexandria ALEX

Alex-ID: agm005602869 · Space group: Immm (#71)

Basic Information

Formula
Pm3Ga9Cu2
Alex-ID
agm005602869
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
266.17
ų
Cell a
4.2566
Å
Cell b
8.2688
Å
Cell c
8.2688
Å
α angle
75.25
°
β angle
75.08
°
γ angle
75.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Ga9Cu2
Pm
3.00 · 21.4%
Ga
9.00 · 64.3%
Cu
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0307
eV/atom
Formation energy
-0.4975
eV/atom
Corrected total energy
-56.7999
eV
Raw total energy
-56.7999
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0427
eV
DOS at Fermi level
6.8022
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_15_spg71

Decomposition

PmGa3Cu PmGa3

Computed at

2023-06-14 00:41:46.563442

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: agm005602869).

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 agm005602869
data_agm005602869
_cell_length_a     4.25663
_cell_length_b     8.26877
_cell_length_c     8.26877
_cell_angle_alpha  75.24792
_cell_angle_beta   75.08461
_cell_angle_gamma  75.08462
_cell_volume       266.16696
_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 0.67980 0.32020 0.32020 1.00000
  Pm3 Pm 0.32020 0.67980 0.67980 1.00000
  Ga1 Ga 0.00000 0.50000 0.50000 1.00000
  Ga2 Ga 0.66347 0.96577 0.70728 1.00000
  Ga3 Ga 0.33653 0.03423 0.29272 1.00000
  Ga4 Ga 0.66347 0.70728 0.96577 1.00000
  Ga5 Ga 0.33653 0.29272 0.03423 1.00000
  Ga6 Ga 0.87022 0.85445 0.40511 1.00000
  Ga7 Ga 0.12978 0.14555 0.59489 1.00000
  Ga8 Ga 0.87022 0.40511 0.85445 1.00000
  Ga9 Ga 0.12978 0.59489 0.14555 1.00000
  Cu1 Cu 0.50000 0.27635 0.72365 1.00000
  Cu2 Cu 0.50000 0.72365 0.27635 1.00000
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