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Pm2ZnSi

Alexandria ALEX

Alex-ID: agm003628992 · Space group: P2_1/m (#11)

Basic Information

Formula
Pm2ZnSi
Alex-ID
agm003628992
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
197.71
ų
Cell a
4.1044
Å
Cell b
5.9972
Å
Cell c
8.6033
Å
α angle
110.99
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2ZnSi
Pm
4.00 · 50.0%
Zn
2.00 · 25.0%
Si
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0290
eV/atom
Formation energy
-0.5208
eV/atom
Corrected total energy
-36.5710
eV
Raw total energy
-36.5710
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0222
eV
DOS at Fermi level
9.6230
Total magnetisation
0.0023
μB

Additional Information

Prototype ID

ABC2_141_spg11

Decomposition

PmZn PmSi

Computed at

2022-04-15 02:51:24.157987

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: agm003628992).

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 agm003628992
data_agm003628992
_cell_length_a     4.10435
_cell_length_b     5.99715
_cell_length_c     8.60326
_cell_angle_alpha  110.99275
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       197.70860
_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 0.75000 0.22142 0.43553 1.00000
  Pm2 Pm 0.25000 0.77858 0.56447 1.00000
  Pm3 Pm 0.25000 0.79190 0.07822 1.00000
  Pm4 Pm 0.75000 0.20810 0.92178 1.00000
  Zn1 Zn 0.75000 0.61972 0.27885 1.00000
  Zn2 Zn 0.25000 0.38028 0.72115 1.00000
  Si1 Si 0.25000 0.34969 0.20924 1.00000
  Si2 Si 0.75000 0.65031 0.79076 1.00000
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