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Pm4CoCl2

Alexandria ALEX

Alex-ID: agm096629158 · Space group: Pmmm (#47)

Basic Information

Formula
Pm4CoCl2
Alex-ID
agm096629158
Elements
3
Sites
7
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
183.95
ų
Cell a
5.7768
Å
Cell b
3.9752
Å
Cell c
8.0106
Å
α angle
90.00
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4CoCl2
Pm
4.00 · 57.1%
Co
1.00 · 14.3%
Cl
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1613
eV/atom
Formation energy
-0.9555
eV/atom
Corrected total energy
-35.3226
eV
Raw total energy
-35.3226
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4491
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C4_434_spg38

Decomposition

Pm3CoCl3 Pm2Co2Cl Pm

Computed at

2025-04-10 15:39:42

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: agm096629158).

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 agm096629158
data_agm096629158
_cell_length_a     5.77682
_cell_length_b     3.97515
_cell_length_c     8.01057
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00557
_cell_angle_gamma  90.00000
_cell_volume       183.95251
_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 0.21407 0.50000 0.09120 1.00000
  Pm2 Pm 0.21411 0.50000 0.62306 1.00000
  Pm3 Pm 0.71561 0.00000 0.35716 1.00000
  Pm4 Pm 0.71410 0.00000 0.85714 1.00000
  Co1 Co 0.21400 0.00000 0.85715 1.00000
  Cl1 Cl 0.71401 0.50000 0.10987 1.00000
  Cl2 Cl 0.71410 0.50000 0.60444 1.00000
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