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PmMgSi2

Alexandria ALEX

Alex-ID: agm005694366 · Space group: Pnma (#62)

Basic Information

Formula
PmMgSi2
Alex-ID
agm005694366
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
329.87
ų
Cell a
4.3632
Å
Cell b
6.7938
Å
Cell c
11.1283
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmMgSi2
Pm
4.00 · 25.0%
Mg
4.00 · 25.0%
Si
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0537
eV/atom
Formation energy
-0.4534
eV/atom
Corrected total energy
-76.0186
eV
Raw total energy
-76.0186
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7678
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_187_spg62

Decomposition

Pm3Si5 Pm2MgSi2 Mg2Si

Computed at

2023-07-12 06:34:15.119983

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: agm005694366).

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 agm005694366
data_agm005694366
_cell_length_a     4.36318
_cell_length_b     6.79376
_cell_length_c     11.12832
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       329.86993
_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 0.35324 0.34755 1.00000
  Pm2 Pm 0.25000 0.64676 0.65245 1.00000
  Pm3 Pm 0.75000 0.85324 0.15245 1.00000
  Pm4 Pm 0.25000 0.14676 0.84755 1.00000
  Mg1 Mg 0.75000 0.35325 0.05143 1.00000
  Mg2 Mg 0.25000 0.64675 0.94857 1.00000
  Mg3 Mg 0.75000 0.85325 0.44857 1.00000
  Mg4 Mg 0.25000 0.14675 0.55143 1.00000
  Si1 Si 0.25000 0.02157 0.32581 1.00000
  Si2 Si 0.75000 0.97843 0.67419 1.00000
  Si3 Si 0.25000 0.52157 0.17419 1.00000
  Si4 Si 0.75000 0.47843 0.82581 1.00000
  Si5 Si 0.25000 0.16708 0.12908 1.00000
  Si6 Si 0.75000 0.83292 0.87092 1.00000
  Si7 Si 0.25000 0.66708 0.37092 1.00000
  Si8 Si 0.75000 0.33292 0.62908 1.00000
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