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Pm4CoNCl2

Alexandria ALEX

Alex-ID: agm004846953 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Pm4CoNCl2
Alex-ID
agm004846953
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
183.34
ų
Cell a
3.7016
Å
Cell b
6.8366
Å
Cell c
7.6204
Å
α angle
108.06
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4CoNCl2
Pm
4.00 · 50.0%
Co
1.00 · 12.5%
N
1.00 · 12.5%
Cl
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0953
eV/atom
Formation energy
-1.3235
eV/atom
Corrected total energy
-47.1741
eV
Raw total energy
-47.1741
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0348
eV
DOS at Fermi level
5.0603
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Pm2NCl2 Pm2NCl Pm2Co2Cl Pm

Computed at

2022-07-18 13:54:47.336880

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: agm004846953).

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 agm004846953
data_agm004846953
_cell_length_a     3.70157
_cell_length_b     6.83663
_cell_length_c     7.62043
_cell_angle_alpha  108.06219
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       183.34124
_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 0.50000 0.20976 0.19008 1.00000
  Pm2 Pm 0.50000 0.79024 0.80992 1.00000
  Pm3 Pm 0.00000 0.26178 0.80411 1.00000
  Pm4 Pm 0.00000 0.73822 0.19589 1.00000
  Co1 Co 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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