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Pr6Sb2As3Br

Alexandria ALEX

Alex-ID: agm033196279 · Space group: C2/m (#12)

Basic Information

Formula
Pr6Sb2As3Br
Alex-ID
agm033196279
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
363.52
ų
Cell a
9.8864
Å
Cell b
9.8864
Å
Cell c
8.8790
Å
α angle
76.06
°
β angle
103.94
°
γ angle
154.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6Sb2As3Br
Pr
6.00 · 50.0%
Sb
2.00 · 16.7%
As
3.00 · 25.0%
Br
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0131
eV/atom
Formation energy
-1.3960
eV/atom
Corrected total energy
-69.3219
eV
Raw total energy
-69.3219
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0108
eV
DOS at Fermi level
3.3588
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_401_spg1

Decomposition

Pr4Sb3 Pr6As5Br Pr2AsBr2 PrSb

Computed at

2025-02-26 16:35:52

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: agm033196279).

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 agm033196279
data_agm033196279
_cell_length_a     9.88635
_cell_length_b     9.88635
_cell_length_c     8.87905
_cell_angle_alpha  76.06413
_cell_angle_beta   103.93587
_cell_angle_gamma  154.38802
_cell_volume       363.52250
_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 0.32605 0.67395 0.42485 1.00000
  Pr2 Pr 0.66393 0.33607 0.09058 1.00000
  Pr3 Pr 0.67395 0.32605 0.57515 1.00000
  Pr4 Pr 0.99535 0.00465 0.77142 1.00000
  Pr5 Pr 0.00465 0.99535 0.22858 1.00000
  Pr6 Pr 0.33607 0.66393 0.90942 1.00000
  Sb1 Sb 0.83559 0.16441 0.17189 1.00000
  Sb2 Sb 0.16441 0.83559 0.82811 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  As2 As 0.83442 0.16558 0.66588 1.00000
  As3 As 0.16558 0.83442 0.33412 1.00000
  Br1 Br 0.50000 0.50000 0.50000 1.00000
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