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CoPCBr

Alexandria ALEX

Alex-ID: agm002048321 · Space group: P1 (#1)

Basic Information

Formula
CoPCBr
Alex-ID
agm002048321
Elements
4
Sites
4
Space group
P1 (#1)
Crystal system
triclinic
Volume
72.90
ų
Cell a
2.9548
Å
Cell b
3.3546
Å
Cell c
7.3754
Å
α angle
94.16
°
β angle
91.18
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoPCBr
P
1.00 · 25.0%
C
1.00 · 25.0%
Co
1.00 · 25.0%
Br
1.00 · 25.0%

Energy & Stability

Energy above hull
0.7495
eV/atom
Formation energy
0.3941
eV/atom
Corrected total energy
-21.8539
eV
Raw total energy
-21.8539
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0373
eV
DOS at Fermi level
3.2889
Total magnetisation
0.5503
μB

Additional Information

Prototype ID

ABCD_400_spg1

Decomposition

Co2P CoP PBr3 C

Computed at

2021-10-11 09:05:33

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: agm002048321).

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 agm002048321
data_agm002048321
_cell_length_a     2.95483
_cell_length_b     3.35462
_cell_length_c     7.37541
_cell_angle_alpha  94.15849
_cell_angle_beta   91.18284
_cell_angle_gamma  89.99792
_cell_volume       72.89934
_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
  P1 P 0.24621 0.28961 0.97133 1.00000
  C1 C 0.75048 0.54965 0.05455 1.00000
  Co1 Co 0.75816 0.03855 0.20242 1.00000
  Br1 Br 0.77058 0.59364 0.43919 1.00000
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