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Pr4SbCl8

Alexandria ALEX

Alex-ID: agm098207946 · Space group: C2/m (#12)

Basic Information

Formula
Pr4SbCl8
Alex-ID
agm098207946
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
416.42
ų
Cell a
5.1697
Å
Cell b
8.7820
Å
Cell c
10.1709
Å
α angle
64.40
°
β angle
89.75
°
γ angle
90.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4SbCl8
Pr
4.00 · 30.8%
Sb
1.00 · 7.7%
Cl
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1740
eV/atom
Formation energy
-2.2740
eV/atom
Corrected total energy
-62.8508
eV
Raw total energy
-62.8508
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0660
eV
DOS at Fermi level
3.2627
Total magnetisation
0.5842
μB

Additional Information

Prototype ID

AB4C8_1535_spg12

Decomposition

Pr5Sb3Cl PrSb PrCl3

Computed at

2025-06-12 21:58:17

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: agm098207946).

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 agm098207946
data_agm098207946
_cell_length_a     5.16968
_cell_length_b     8.78197
_cell_length_c     10.17089
_cell_angle_alpha  64.39856
_cell_angle_beta   89.74901
_cell_angle_gamma  90.06520
_cell_volume       416.41721
_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
  Pr1 Pr 0.99996 0.94296 1.00000 1.00000
  Pr2 Pr 0.92859 0.43862 0.43027 1.00000
  Pr3 Pr 0.00081 0.36450 0.00008 1.00000
  Pr4 Pr 0.07090 0.86905 0.56968 1.00000
  Sb1 Sb 0.50037 0.15372 0.00013 1.00000
  Cl1 Cl 0.92643 0.09915 0.68108 1.00000
  Cl2 Cl 0.76624 0.58512 0.13693 1.00000
  Cl3 Cl 0.56704 0.91449 0.47851 1.00000
  Cl4 Cl 0.07390 0.20862 0.31891 1.00000
  Cl5 Cl 0.23363 0.72258 0.86296 1.00000
  Cl6 Cl 0.43250 0.39362 0.52137 1.00000
  Cl7 Cl 0.92708 0.52713 0.68119 1.00000
  Cl8 Cl 0.07254 0.78046 0.31889 1.00000
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