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Pm5Sb3Cl

Alexandria ALEX

Alex-ID: agm078716558 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Pm5Sb3Cl
Alex-ID
agm078716558
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
495.69
ų
Cell a
9.3263
Å
Cell b
9.3263
Å
Cell c
6.5806
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Sb3Cl
Pm
10.00 · 55.6%
Sb
6.00 · 33.3%
Cl
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.3016
eV/atom
Corrected total energy
-98.1779
eV
Raw total energy
-98.1778
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3131
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C5_571_spg176

Decomposition

Pm5Sb3Cl

Computed at

2025-02-24 20:49:31

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: agm078716558).

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 agm078716558
data_agm078716558
_cell_length_a     9.32630
_cell_length_b     9.32630
_cell_length_c     6.58056
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       495.69215
_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 0.00000 0.26887 0.75000 1.00000
  Pm2 Pm 0.00000 0.73113 0.25000 1.00000
  Pm3 Pm 0.73113 0.00000 0.25000 1.00000
  Pm4 Pm 0.26887 0.00000 0.75000 1.00000
  Pm5 Pm 0.73113 0.73113 0.75000 1.00000
  Pm6 Pm 0.26887 0.26887 0.25000 1.00000
  Pm7 Pm 0.33333 0.66667 0.50000 1.00000
  Pm8 Pm 0.66667 0.33333 0.50000 1.00000
  Pm9 Pm 0.66667 0.33333 0.00000 1.00000
  Pm10 Pm 0.33333 0.66667 0.00000 1.00000
  Sb1 Sb 0.00000 0.38619 0.25000 1.00000
  Sb2 Sb 0.00000 0.61381 0.75000 1.00000
  Sb3 Sb 0.61381 0.00000 0.75000 1.00000
  Sb4 Sb 0.38619 0.00000 0.25000 1.00000
  Sb5 Sb 0.61381 0.61381 0.25000 1.00000
  Sb6 Sb 0.38619 0.38619 0.75000 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
  Cl2 Cl 0.00000 0.00000 0.50000 1.00000
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