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Pr4RhNCl2

Alexandria ALEX

Alex-ID: agm004846889 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Pr4RhNCl2
Alex-ID
agm004846889
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
198.38
ų
Cell a
3.8319
Å
Cell b
7.0573
Å
Cell c
7.7100
Å
α angle
107.93
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4RhNCl2
Pr
4.00 · 50.0%
Rh
1.00 · 12.5%
N
1.00 · 12.5%
Cl
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1264
eV/atom
Formation energy
-1.4238
eV/atom
Corrected total energy
-48.3377
eV
Raw total energy
-48.3377
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0384
eV
DOS at Fermi level
5.6203
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Pr5Rh3 Pr2NCl Pr7Rh3 Pr2NCl3

Computed at

2022-07-18 14:00:01.476187

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: agm004846889).

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 agm004846889
data_agm004846889
_cell_length_a     3.83195
_cell_length_b     7.05734
_cell_length_c     7.70996
_cell_angle_alpha  107.93000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       198.37702
_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 0.50000 0.20677 0.19501 1.00000
  Pr2 Pr 0.50000 0.79323 0.80499 1.00000
  Pr3 Pr 0.00000 0.24017 0.79970 1.00000
  Pr4 Pr 0.00000 0.75983 0.20030 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.50000 0.00000 0.50000 1.00000
  Cl2 Cl 0.00000 0.50000 0.50000 1.00000
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