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Pm4MgSn12

Alexandria ALEX

Alex-ID: agm099535239 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Pm4MgSn12
Alex-ID
agm099535239
Elements
3
Sites
17
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
465.70
ų
Cell a
9.4352
Å
Cell b
9.4352
Å
Cell c
5.2313
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4MgSn12
Pm
4.00 · 23.5%
Mg
1.00 · 5.9%
Sn
12.00 · 70.6%

Energy & Stability

Energy above hull
0.1309
eV/atom
Formation energy
-0.3534
eV/atom
Corrected total energy
-74.6386
eV
Raw total energy
-74.6386
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6102
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_333_spg123

Decomposition

Pm2MgSn5 PmSn3 Mg2Sn

Computed at

2025-04-16 10:18:54

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: agm099535239).

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 agm099535239
data_agm099535239
_cell_length_a     9.43516
_cell_length_b     9.43516
_cell_length_c     5.23128
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       465.70047
_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 0.75357 0.75357 0.00000 1.00000
  Pm2 Pm 0.24643 0.75357 0.00000 1.00000
  Pm3 Pm 0.75357 0.24643 0.00000 1.00000
  Pm4 Pm 0.24643 0.24643 0.00000 1.00000
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
  Sn1 Sn 0.00000 0.69775 0.50000 1.00000
  Sn2 Sn 0.50000 0.73899 0.50000 1.00000
  Sn3 Sn 0.00000 0.30225 0.50000 1.00000
  Sn4 Sn 0.50000 0.26101 0.50000 1.00000
  Sn5 Sn 0.69775 0.00000 0.50000 1.00000
  Sn6 Sn 0.30225 0.00000 0.50000 1.00000
  Sn7 Sn 0.73899 0.50000 0.50000 1.00000
  Sn8 Sn 0.26101 0.50000 0.50000 1.00000
  Sn9 Sn 0.00000 0.00000 0.00000 1.00000
  Sn10 Sn 0.50000 0.00000 0.00000 1.00000
  Sn11 Sn 0.00000 0.50000 0.00000 1.00000
  Sn12 Sn 0.50000 0.50000 0.00000 1.00000
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