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Pm4CoI2N

Alexandria ALEX

Alex-ID: agm004844271 · Space group: P2/m (#10)

Basic Information

Formula
Pm4CoI2N
Alex-ID
agm004844271
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
210.75
ų
Cell a
3.8368
Å
Cell b
6.9925
Å
Cell c
8.2002
Å
α angle
106.68
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4CoI2N
Pm
4.00 · 50.0%
Co
1.00 · 12.5%
I
2.00 · 25.0%
N
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0820
eV/atom
Formation energy
-0.8876
eV/atom
Corrected total energy
-44.2794
eV
Raw total energy
-44.2794
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0249
eV
DOS at Fermi level
4.8466
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Pm6N5 Pm2Co2I Pm Pm4I5N

Computed at

2022-07-18 13:56:42.892165

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: agm004844271).

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 agm004844271
data_agm004844271
_cell_length_a     3.83679
_cell_length_b     6.99253
_cell_length_c     8.20021
_cell_angle_alpha  106.67898
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       210.74665
_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 0.20162 0.17127 1.00000
  Pm2 Pm 0.50000 0.79838 0.82873 1.00000
  Pm3 Pm 0.00000 0.26993 0.82394 1.00000
  Pm4 Pm 0.00000 0.73007 0.17606 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  I1 I 0.50000 0.00000 0.50000 1.00000
  I2 I 0.00000 0.50000 0.50000 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
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