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HEAS Data Platform · Materials Science Database

Pm5MgSi2

Alexandria ALEX

Alex-ID: agm005913645 · Space group: I4/mcm (#140)

Basic Information

Formula
Pm5MgSi2
Alex-ID
agm005913645
Elements
3
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
459.23
ų
Cell a
7.7494
Å
Cell b
7.7494
Å
Cell c
9.4076
Å
α angle
114.32
°
β angle
114.32
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5MgSi2
Pm
10.00 · 62.5%
Mg
2.00 · 12.5%
Si
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0578
eV/atom
Formation energy
-0.3774
eV/atom
Corrected total energy
-78.4265
eV
Raw total energy
-78.4265
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.5252
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_62_spg140

Decomposition

Pm2MgSi2 Pm

Computed at

2023-08-28 16:28:43

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: agm005913645).

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 agm005913645
data_agm005913645
_cell_length_a     7.74945
_cell_length_b     7.74945
_cell_length_c     9.40763
_cell_angle_alpha  114.32238
_cell_angle_beta   114.32239
_cell_angle_gamma  90.00000
_cell_volume       459.23227
_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 0.53989 0.69085 0.73074 1.00000
  Pm2 Pm 0.80915 0.96011 0.26926 1.00000
  Pm3 Pm 0.00000 0.00000 0.00000 1.00000
  Pm4 Pm 0.50000 0.50000 0.00000 1.00000
  Pm5 Pm 0.19085 0.03989 0.73074 1.00000
  Pm6 Pm 0.69085 0.19085 0.73074 1.00000
  Pm7 Pm 0.03989 0.53989 0.73074 1.00000
  Pm8 Pm 0.30915 0.80915 0.26926 1.00000
  Pm9 Pm 0.96011 0.46011 0.26926 1.00000
  Pm10 Pm 0.46011 0.30915 0.26926 1.00000
  Mg1 Mg 0.75000 0.75000 0.50000 1.00000
  Mg2 Mg 0.25000 0.25000 0.50000 1.00000
  Si1 Si 0.11691 0.38309 0.00000 1.00000
  Si2 Si 0.61691 0.11691 0.00000 1.00000
  Si3 Si 0.38309 0.88309 1.00000 1.00000
  Si4 Si 0.88309 0.61691 1.00000 1.00000
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