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Pm3(GaSi2)2

Alexandria ALEX

Alex-ID: agm003338136 · Space group: C2/m (#12)

Basic Information

Formula
Pm3(GaSi2)2
Alex-ID
agm003338136
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
186.22
ų
Cell a
4.2197
Å
Cell b
5.8521
Å
Cell c
8.2257
Å
α angle
99.89
°
β angle
90.00
°
γ angle
111.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3(GaSi2)2
Pm
3.00 · 33.3%
Ga
2.00 · 22.2%
Si
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0349
eV/atom
Formation energy
-0.6394
eV/atom
Corrected total energy
-47.7573
eV
Raw total energy
-47.7573
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2235
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_277_spg12

Decomposition

PmGaSi Pm3Si5 Si

Computed at

2022-01-30 04:17:35.288843

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: agm003338136).

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 agm003338136
data_agm003338136
_cell_length_a     4.21966
_cell_length_b     5.85207
_cell_length_c     8.22572
_cell_angle_alpha  99.89484
_cell_angle_beta   90.00000
_cell_angle_gamma  111.13259
_cell_volume       186.22060
_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 0.66572 0.33145 0.67002 1.00000
  Pm2 Pm 0.00000 0.00000 0.00000 1.00000
  Pm3 Pm 0.33428 0.66855 0.32998 1.00000
  Ga1 Ga 0.61156 0.22312 0.27652 1.00000
  Ga2 Ga 0.38844 0.77688 0.72348 1.00000
  Si1 Si 0.72368 0.44736 0.04965 1.00000
  Si2 Si 0.27632 0.55264 0.95035 1.00000
  Si3 Si 0.94256 0.88512 0.60807 1.00000
  Si4 Si 0.05744 0.11488 0.39193 1.00000
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