Navigation

HEAS Data Platform · Materials Science Database

PrNdCl5

Alexandria ALEX

Alex-ID: agm013229201 · Space group: P2_1/m (#11)

Basic Information

Formula
PrNdCl5
Alex-ID
agm013229201
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
389.11
ų
Cell a
7.4388
Å
Cell b
4.0845
Å
Cell c
12.8084
Å
α angle
90.00
°
β angle
90.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNdCl5
Pr
2.00 · 14.3%
Nd
2.00 · 14.3%
Cl
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0010
eV/atom
Formation energy
-2.6102
eV/atom
Corrected total energy
-68.1946
eV
Raw total energy
-68.1946
eV

Electronic Structure

Indirect band gap
0.2849
eV
Direct band gap
0.6026
eV
DOS at Fermi level
0.9499
Total magnetisation
2.0095
μB

Additional Information

Prototype ID

ABC5_585_spg11

Decomposition

Nd2Cl5 Nd2Cl3 PrCl3

Computed at

2025-02-07 00:06:46

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: agm013229201).

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 agm013229201
data_agm013229201
_cell_length_a     7.43880
_cell_length_b     4.08450
_cell_length_c     12.80835
_cell_angle_alpha  90.00000
_cell_angle_beta   90.98704
_cell_angle_gamma  90.00000
_cell_volume       389.10802
_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 0.06727 0.75000 0.83721 1.00000
  Pr2 Pr 0.93273 0.25000 0.16279 1.00000
  Nd1 Nd 0.42793 0.25000 0.65895 1.00000
  Nd2 Nd 0.57207 0.75000 0.34105 1.00000
  Cl1 Cl 0.04737 0.25000 0.67793 1.00000
  Cl2 Cl 0.14603 0.75000 0.06755 1.00000
  Cl3 Cl 0.31670 0.75000 0.51510 1.00000
  Cl4 Cl 0.33878 0.25000 0.87497 1.00000
  Cl5 Cl 0.33286 0.25000 0.27196 1.00000
  Cl6 Cl 0.66714 0.75000 0.72804 1.00000
  Cl7 Cl 0.66122 0.75000 0.12503 1.00000
  Cl8 Cl 0.68330 0.25000 0.48490 1.00000
  Cl9 Cl 0.85397 0.25000 0.93245 1.00000
  Cl10 Cl 0.95263 0.75000 0.32207 1.00000
Get direct link