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Pr(HCl2)2

Alexandria ALEX

Alex-ID: agm005997591 · Space group: P2/m (#10)

Basic Information

Formula
Pr(HCl2)2
Alex-ID
agm005997591
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
186.44
ų
Cell a
3.7114
Å
Cell b
7.2762
Å
Cell c
10.4517
Å
α angle
138.66
°
β angle
90.00
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(HCl2)2
Pr
1.00 · 14.3%
H
2.00 · 28.6%
Cl
4.00 · 57.1%

Energy & Stability

Energy above hull
0.4936
eV/atom
Formation energy
-1.3416
eV/atom
Corrected total energy
-25.6700
eV
Raw total energy
-25.6700
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0156
eV
DOS at Fermi level
1.8772
Total magnetisation
0.4487
μB

Additional Information

Prototype ID

AB2C4_1847_spg65

Decomposition

H3Cl HCl PrCl3

Computed at

2023-07-10 06:01:41.924483

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: agm005997591).

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 agm005997591
data_agm005997591
_cell_length_a     3.71143
_cell_length_b     7.27620
_cell_length_c     10.45174
_cell_angle_alpha  138.65805
_cell_angle_beta   90.00148
_cell_angle_gamma  89.99432
_cell_volume       186.44071
_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 0.50000 0.00000 1.00000
  H1 H 0.50000 0.06961 0.24724 1.00000
  H2 H 0.50000 0.93039 0.75276 1.00000
  Cl1 Cl 0.49999 0.57997 0.23076 1.00000
  Cl2 Cl 1.00000 0.92541 0.75052 1.00000
  Cl3 Cl 0.50001 0.42003 0.76924 1.00000
  Cl4 Cl 0.00000 0.07459 0.24948 1.00000
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