Navigation

HEAS Data Platform · Materials Science Database

Pm12SnGe7

Alexandria ALEX

Alex-ID: agm003701166 · Space group: Im-3 (#204)

Alexandria Database API

Basic Information

Formula
Pm12SnGe7
Alex-ID
agm003701166
Elements
3
Sites
20
Space group
Im-3 (#204)
Crystal system
cubic
Volume
651.01
ų
Cell a
9.4566
Å
Cell b
9.4566
Å
Cell c
9.4566
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm12SnGe7
Pm
12.00 · 60.0%
Sn
1.00 · 5.0%
Ge
7.00 · 35.0%

Energy & Stability

Energy above hull
0.2994
eV/atom
Formation energy
-0.4747
eV/atom
Corrected total energy
-102.8266
eV
Raw total energy
-102.8266
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.4599
Total magnetisation
3.6273
μB

Additional Information

Prototype ID

AB7C12_1_spg204

Decomposition

Pm5Ge3 Pm4Ge3 Pm5Sn3

Computed at

2022-04-13 17:03:37.707733

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: agm003701166).

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 agm003701166
data_agm003701166
_cell_length_a     9.45664
_cell_length_b     9.45664
_cell_length_c     9.45664
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       651.01242
_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 0.30242 0.18308 0.48550 1.00000
  Pm2 Pm 0.30242 0.81692 0.11935 1.00000
  Pm3 Pm 0.69758 0.81692 0.51450 1.00000
  Pm4 Pm 0.69758 0.18308 0.88065 1.00000
  Pm5 Pm 0.48550 0.30242 0.18308 1.00000
  Pm6 Pm 0.88065 0.69758 0.18308 1.00000
  Pm7 Pm 0.51450 0.69758 0.81692 1.00000
  Pm8 Pm 0.11935 0.30242 0.81692 1.00000
  Pm9 Pm 0.81692 0.11935 0.30242 1.00000
  Pm10 Pm 0.18308 0.88065 0.69758 1.00000
  Pm11 Pm 0.18308 0.48550 0.30242 1.00000
  Pm12 Pm 0.81692 0.51450 0.69758 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.50000 0.00000 0.50000 1.00000
  Ge2 Ge 0.50000 0.50000 0.00000 1.00000
  Ge3 Ge 0.00000 0.50000 0.50000 1.00000
  Ge4 Ge 0.00000 0.00000 0.50000 1.00000
  Ge5 Ge 0.50000 0.00000 0.00000 1.00000
  Ge6 Ge 0.50000 0.50000 0.50000 1.00000
  Ge7 Ge 0.00000 0.50000 0.00000 1.00000
Get direct link