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Pr4SbAsSe2

Alexandria ALEX

Alex-ID: agm004822652 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Pr4SbAsSe2
Alex-ID
agm004822652
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
234.23
ų
Cell a
4.3608
Å
Cell b
7.5138
Å
Cell c
7.5869
Å
α angle
70.43
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4SbAsSe2
Pr
4.00 · 50.0%
Sb
1.00 · 12.5%
As
1.00 · 12.5%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0208
eV/atom
Formation energy
-1.6112
eV/atom
Corrected total energy
-47.7782
eV
Raw total energy
-47.7782
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
3.7754
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Pr4Sb3Se Pr2AsSe Pr3AsSe2

Computed at

2022-07-13 08:47:18.115639

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: agm004822652).

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 agm004822652
data_agm004822652
_cell_length_a     4.36077
_cell_length_b     7.51379
_cell_length_c     7.58691
_cell_angle_alpha  70.42835
_cell_angle_beta   89.99971
_cell_angle_gamma  89.99968
_cell_volume       234.22915
_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 0.00000 0.75342 0.73802 1.00000
  Pr2 Pr 1.00000 0.24658 0.26197 1.00000
  Pr3 Pr 0.50000 0.74563 0.26135 1.00000
  Pr4 Pr 0.50000 0.25437 0.73865 1.00000
  Sb1 Sb 0.50000 0.50000 1.00000 1.00000
  As1 As 0.00000 0.49999 0.50000 1.00000
  Se1 Se 0.00000 0.00000 1.00000 1.00000
  Se2 Se 0.50000 0.00000 0.50000 1.00000
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