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Pm3Sb2S

Alexandria ALEX

Alex-ID: agm005648792 · Space group: I4/mmm (#139)

Basic Information

Formula
Pm3Sb2S
Alex-ID
agm005648792
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
175.65
ų
Cell a
4.3715
Å
Cell b
4.3715
Å
Cell c
9.6973
Å
α angle
103.03
°
β angle
103.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Sb2S
Pm
3.00 · 50.0%
Sb
2.00 · 33.3%
S
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0553
eV/atom
Formation energy
-1.5234
eV/atom
Corrected total energy
-35.7644
eV
Raw total energy
-35.1010
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0128
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

PmSb PmS

Computed at

2023-08-25 04:35:49.927598

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: agm005648792).

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 agm005648792
data_agm005648792
_cell_length_a     4.37154
_cell_length_b     4.37154
_cell_length_c     9.69735
_cell_angle_alpha  103.02633
_cell_angle_beta   103.02633
_cell_angle_gamma  90.00000
_cell_volume       175.65257
_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 0.84281 0.84281 0.68562 1.00000
  Pm2 Pm 0.15719 0.15719 0.31438 1.00000
  Pm3 Pm 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.33172 0.33172 0.66344 1.00000
  Sb2 Sb 0.66828 0.66828 0.33656 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
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