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Pm3Cu7Si4

Alexandria ALEX

Alex-ID: agm005696068 · Space group: C2/m (#12)

Basic Information

Formula
Pm3Cu7Si4
Alex-ID
agm005696068
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
232.23
ų
Cell a
4.1475
Å
Cell b
7.9636
Å
Cell c
7.9046
Å
α angle
69.79
°
β angle
74.79
°
γ angle
74.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Cu7Si4
Pm
3.00 · 21.4%
Cu
7.00 · 50.0%
Si
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0702
eV/atom
Formation energy
-0.4058
eV/atom
Corrected total energy
-70.7450
eV
Raw total energy
-70.7450
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0984
eV
DOS at Fermi level
5.2048
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_8_spg12

Decomposition

Pm3(CuSi)4 Cu

Computed at

2023-06-29 17:27:11.679585

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: agm005696068).

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 agm005696068
data_agm005696068
_cell_length_a     4.14750
_cell_length_b     7.96364
_cell_length_c     7.90461
_cell_angle_alpha  69.78512
_cell_angle_beta   74.79063
_cell_angle_gamma  74.90606
_cell_volume       232.22831
_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 0.30635 0.19483 0.19247 1.00000
  Pm2 Pm 0.69365 0.80517 0.80753 1.00000
  Pm3 Pm 0.00000 0.50000 0.50000 1.00000
  Cu1 Cu 0.32794 0.82122 0.52291 1.00000
  Cu2 Cu 0.49731 0.21335 0.79204 1.00000
  Cu3 Cu 0.85459 0.38121 0.90962 1.00000
  Cu4 Cu 0.67206 0.17878 0.47709 1.00000
  Cu5 Cu 0.14541 0.61879 0.09038 1.00000
  Cu6 Cu 0.00000 0.00000 0.00000 1.00000
  Cu7 Cu 0.50269 0.78665 0.20796 1.00000
  Si1 Si 0.65978 0.46854 0.21190 1.00000
  Si2 Si 0.34022 0.53146 0.78810 1.00000
  Si3 Si 0.87993 0.90425 0.33588 1.00000
  Si4 Si 0.12007 0.09575 0.66412 1.00000
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