Navigation

HEAS Data Platform · Materials Science Database

Pr2AsCl

Alexandria ALEX

Alex-ID: agm005675048 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Pr2AsCl
Alex-ID
agm005675048
Elements
3
Sites
8
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
223.71
ų
Cell a
4.1733
Å
Cell b
7.4948
Å
Cell c
7.1524
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2AsCl
Pr
4.00 · 50.0%
As
2.00 · 25.0%
Cl
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1666
eV/atom
Formation energy
-1.5584
eV/atom
Corrected total energy
-43.4101
eV
Raw total energy
-43.4101
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1159
eV
DOS at Fermi level
3.8369
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_113_spg58

Decomposition

Pr6As5Cl Pr2AsCl2 Pr

Computed at

2023-07-11 21:42:34.382951

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: agm005675048).

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 agm005675048
data_agm005675048
_cell_length_a     4.17327
_cell_length_b     7.49483
_cell_length_c     7.15237
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       223.71122
_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 0.25000 0.49795 0.23054 1.00000
  Pr2 Pr 0.75000 0.50205 0.76946 1.00000
  Pr3 Pr 0.75000 0.99795 0.76946 1.00000
  Pr4 Pr 0.25000 0.00205 0.23054 1.00000
  As1 As 0.75000 0.25000 0.09333 1.00000
  As2 As 0.25000 0.75000 0.90667 1.00000
  Cl1 Cl 0.25000 0.25000 0.58102 1.00000
  Cl2 Cl 0.75000 0.75000 0.41898 1.00000
Get direct link