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Pm(MgSi)2

Alexandria ALEX

Alex-ID: agm005963887 · Space group: I4/mmm (#139)

Basic Information

Formula
Pm(MgSi)2
Alex-ID
agm005963887
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
104.18
ų
Cell a
4.2465
Å
Cell b
4.2465
Å
Cell c
6.5143
Å
α angle
70.93
°
β angle
70.93
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(MgSi)2
Pm
1.00 · 20.0%
Mg
2.00 · 40.0%
Si
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0090
eV/atom
Formation energy
-0.4212
eV/atom
Corrected total energy
-20.8918
eV
Raw total energy
-20.8918
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8593
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

Pm3Si5 Pm2MgSi2 Mg2Si

Computed at

2023-08-03 22:01:09.641056

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: agm005963887).

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 agm005963887
data_agm005963887
_cell_length_a     4.24648
_cell_length_b     4.24648
_cell_length_c     6.51427
_cell_angle_alpha  70.92690
_cell_angle_beta   70.92690
_cell_angle_gamma  89.96893
_cell_volume       104.18095
_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
  Mg1 Mg 0.25005 0.74995 0.50000 1.00000
  Mg2 Mg 0.74995 0.25005 0.50000 1.00000
  Si1 Si 0.60264 0.60264 0.79496 1.00000
  Si2 Si 0.39736 0.39736 0.20504 1.00000
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