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Pm3SnSb

Alexandria ALEX

Alex-ID: agm003709366 · Space group: R32 (#155)

Basic Information

Formula
Pm3SnSb
Alex-ID
agm003709366
Elements
3
Sites
10
Space group
R32 (#155)
Crystal system
trigonal
Volume
373.80
ų
Cell a
7.4347
Å
Cell b
7.4347
Å
Cell c
8.9107
Å
α angle
65.34
°
β angle
65.34
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3SnSb
Pm
6.00 · 60.0%
Sn
2.00 · 20.0%
Sb
2.00 · 20.0%

Energy & Stability

Energy above hull
0.4489
eV/atom
Formation energy
-0.4316
eV/atom
Corrected total energy
-49.0700
eV
Raw total energy
-49.0700
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
7.5220
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC3_3_spg155

Decomposition

Pm5(SnSb)2 Pm10(SnSb)3

Computed at

2022-04-17 23:46:42.428598

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: agm003709366).

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 agm003709366
data_agm003709366
_cell_length_a     7.43473
_cell_length_b     7.43473
_cell_length_c     8.91073
_cell_angle_alpha  65.34340
_cell_angle_beta   65.34340
_cell_angle_gamma  60.00000
_cell_volume       373.80148
_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 0.30726 0.91070 0.27234 1.00000
  Pm2 Pm 0.91070 0.50970 0.27234 1.00000
  Pm3 Pm 0.50970 0.30726 0.27234 1.00000
  Pm4 Pm 0.69274 0.49030 0.72766 1.00000
  Pm5 Pm 0.08930 0.69274 0.72766 1.00000
  Pm6 Pm 0.49030 0.08930 0.72766 1.00000
  Sn1 Sn 0.33321 0.33321 0.00037 1.00000
  Sn2 Sn 0.66679 0.66679 0.99963 1.00000
  Sb1 Sb 0.13944 0.13944 0.58167 1.00000
  Sb2 Sb 0.86056 0.86056 0.41833 1.00000
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