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Pr5As4Se

Alexandria ALEX

Alex-ID: agm060126422 · Space group: C2/m (#12)

Basic Information

Formula
Pr5As4Se
Alex-ID
agm060126422
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
281.76
ų
Cell a
7.4608
Å
Cell b
7.4608
Å
Cell c
10.5430
Å
α angle
61.84
°
β angle
118.16
°
γ angle
146.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5As4Se
Pr
5.00 · 50.0%
As
4.00 · 40.0%
Se
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0039
eV/atom
Formation energy
-1.6109
eV/atom
Corrected total energy
-62.1177
eV
Raw total energy
-62.1177
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4054
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_386_spg1

Decomposition

Pr4As3Se Pr6As5Se

Computed at

2025-01-14 06:55:50

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: agm060126422).

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 agm060126422
data_agm060126422
_cell_length_a     7.46083
_cell_length_b     7.46083
_cell_length_c     10.54295
_cell_angle_alpha  61.84236
_cell_angle_beta   118.15764
_cell_angle_gamma  146.51173
_cell_volume       281.76291
_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 0.20205 0.79795 0.30458 1.00000
  Pr2 Pr 0.79795 0.20205 0.69542 1.00000
  Pr3 Pr 0.39725 0.60275 0.10378 1.00000
  Pr4 Pr 0.00000 0.00000 0.50000 1.00000
  Pr5 Pr 0.60275 0.39725 0.89622 1.00000
  As1 As 0.59920 0.40080 0.39804 1.00000
  As2 As 0.20110 0.79890 0.80082 1.00000
  As3 As 0.79890 0.20110 0.19918 1.00000
  As4 As 0.40080 0.59920 0.60196 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
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