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Pm4Sb3Se

Alexandria ALEX

Alex-ID: agm006014337 · Space group: P2/c (#13)

Basic Information

Formula
Pm4Sb3Se
Alex-ID
agm006014337
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
490.81
ų
Cell a
7.6629
Å
Cell b
7.6586
Å
Cell c
8.8722
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Sb3Se
Sb
6.00 · 37.5%
Se
2.00 · 12.5%
Pm
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.3643
eV/atom
Corrected total energy
-91.5488
eV
Raw total energy
-91.5488
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1869
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_13_spg13

Decomposition

Pm4Sb3Se

Computed at

2023-10-05 14:27:48.069882

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: agm006014337).

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 agm006014337
data_agm006014337
_cell_length_a     7.66294
_cell_length_b     7.65863
_cell_length_c     8.87223
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.50624
_cell_volume       490.80541
_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
  Sb1 Sb 0.75000 0.00000 0.37359 1.00000
  Sb2 Sb 0.25000 0.00000 0.62641 1.00000
  Sb3 Sb 0.75000 0.50000 0.62577 1.00000
  Sb4 Sb 0.75000 0.50000 0.12443 1.00000
  Sb5 Sb 0.25000 0.50000 0.37423 1.00000
  Sb6 Sb 0.25000 0.50000 0.87557 1.00000
  Se1 Se 0.75000 0.00000 0.87698 1.00000
  Se2 Se 0.25000 0.00000 0.12302 1.00000
  Pm1 Pm 0.99665 0.24767 0.62772 1.00000
  Pm2 Pm 0.50075 0.24540 0.87759 1.00000
  Pm3 Pm 0.49665 0.24767 0.37228 1.00000
  Pm4 Pm 0.00075 0.24540 0.12241 1.00000
  Pm5 Pm 0.99925 0.75460 0.87759 1.00000
  Pm6 Pm 0.50335 0.75233 0.62772 1.00000
  Pm7 Pm 0.49925 0.75460 0.12241 1.00000
  Pm8 Pm 0.00335 0.75233 0.37228 1.00000
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