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HEAS Data Platform · Materials Science Database

Pm4Ni2Cl5

Alexandria ALEX

Alex-ID: agm005684651 · Space group: Immm (#71)

Basic Information

Formula
Pm4Ni2Cl5
Alex-ID
agm005684651
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
281.04
ų
Cell a
3.8014
Å
Cell b
8.2665
Å
Cell c
10.0339
Å
α angle
114.33
°
β angle
100.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Ni2Cl5
Pm
4.00 · 36.4%
Ni
2.00 · 18.2%
Cl
5.00 · 45.5%

Energy & Stability

Energy above hull
0.2030
eV/atom
Formation energy
-1.5834
eV/atom
Corrected total energy
-54.2569
eV
Raw total energy
-54.2569
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
4.8918
Total magnetisation
0.8389
μB

Additional Information

Prototype ID

A2B4C5_178_spg71

Decomposition

Pm3NiCl3 PmNi PmCl3

Computed at

2023-06-21 11:58:49.873303

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: agm005684651).

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 agm005684651
data_agm005684651
_cell_length_a     3.80144
_cell_length_b     8.26651
_cell_length_c     10.03390
_cell_angle_alpha  114.32586
_cell_angle_beta   100.92085
_cell_angle_gamma  90.00000
_cell_volume       281.03890
_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
  Pm1 Pm 0.70029 0.70029 0.40058 1.00000
  Pm2 Pm 1.00000 0.27776 1.00000 1.00000
  Pm3 Pm 0.29971 0.29971 0.59942 1.00000
  Pm4 Pm 0.00000 0.72224 0.00000 1.00000
  Ni1 Ni 0.56160 0.56159 0.12319 1.00000
  Ni2 Ni 0.43840 0.43841 0.87681 1.00000
  Cl1 Cl 0.17031 0.39767 0.34062 1.00000
  Cl2 Cl 0.82969 0.60233 0.65938 1.00000
  Cl3 Cl 0.17031 0.94295 0.34062 1.00000
  Cl4 Cl 0.50000 0.00000 0.00000 1.00000
  Cl5 Cl 0.82969 0.05705 0.65938 1.00000
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