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Pm4SnGe

Alexandria ALEX

Alex-ID: agm003733342 · Space group: R-3m (#166)

Basic Information

Formula
Pm4SnGe
Alex-ID
agm003733342
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
193.18
ų
Cell a
5.1380
Å
Cell b
5.1379
Å
Cell c
8.9577
Å
α angle
73.30
°
β angle
73.30
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4SnGe
Pm
4.00 · 66.7%
Sn
1.00 · 16.7%
Ge
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1573
eV/atom
Formation energy
-0.4802
eV/atom
Corrected total energy
-30.5039
eV
Raw total energy
-30.5039
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
6.9034
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC4_26_spg166

Decomposition

Pm5Ge3 Pm5Sn3 Pm

Computed at

2022-04-18 13:17:16.427599

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: agm003733342).

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 agm003733342
data_agm003733342
_cell_length_a     5.13803
_cell_length_b     5.13795
_cell_length_c     8.95772
_cell_angle_alpha  73.29704
_cell_angle_beta   73.29635
_cell_angle_gamma  59.99868
_cell_volume       193.18306
_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 0.62891 0.62892 0.11297 1.00000
  Pm2 Pm 0.37109 0.37108 0.88703 1.00000
  Pm3 Pm 0.12025 0.12021 0.63920 1.00000
  Pm4 Pm 0.87975 0.87979 0.36080 1.00000
  Sn1 Sn 0.50000 0.50000 0.50000 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
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