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Pm6SbAs3Se2

Alexandria ALEX

Alex-ID: agm004605437 · Space group: C2/m (#12)

Basic Information

Formula
Pm6SbAs3Se2
Alex-ID
agm004605437
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
331.40
ų
Cell a
4.2695
Å
Cell b
8.5622
Å
Cell c
9.5700
Å
α angle
103.29
°
β angle
102.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6SbAs3Se2
Pm
6.00 · 50.0%
Sb
1.00 · 8.3%
As
3.00 · 25.0%
Se
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0149
eV/atom
Formation energy
-1.6095
eV/atom
Corrected total energy
-72.8699
eV
Raw total energy
-72.8699
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0222
eV
DOS at Fermi level
4.0554
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Pm6Sb5Se Pm2AsSe Pm3As2Se

Computed at

2022-06-26 07:21:04.443747

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: agm004605437).

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 agm004605437
data_agm004605437
_cell_length_a     4.26945
_cell_length_b     8.56220
_cell_length_c     9.56997
_cell_angle_alpha  103.29312
_cell_angle_beta   102.88912
_cell_angle_gamma  90.00000
_cell_volume       331.40116
_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 0.32883 0.92138 0.65767 1.00000
  Pm2 Pm 0.66409 0.58950 0.32819 1.00000
  Pm3 Pm 0.67117 0.07862 0.34233 1.00000
  Pm4 Pm 0.99875 0.26100 0.99751 1.00000
  Pm5 Pm 0.00125 0.73900 0.00249 1.00000
  Pm6 Pm 0.33591 0.41050 0.67181 1.00000
  Sb1 Sb 0.50000 0.00000 0.00000 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  As2 As 0.83375 0.16837 0.66750 1.00000
  As3 As 0.16625 0.83163 0.33250 1.00000
  Se1 Se 0.83155 0.66387 0.66309 1.00000
  Se2 Se 0.16845 0.33613 0.33691 1.00000
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