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Ce2CoP2

Alexandria ALEX

Alex-ID: agm003403652 · Space group: C2/m (#12)

Basic Information

Formula
Ce2CoP2
Alex-ID
agm003403652
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
191.86
ų
Cell a
3.9479
Å
Cell b
5.5418
Å
Cell c
9.7145
Å
α angle
77.21
°
β angle
78.28
°
γ angle
69.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2CoP2
Ce
4.00 · 40.0%
Co
2.00 · 20.0%
P
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1155
eV/atom
Formation energy
-1.1401
eV/atom
Corrected total energy
-71.0240
eV
Raw total energy
-71.0240
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
14.2097
Total magnetisation
1.4444
μB

Additional Information

Prototype ID

AB2C2_1401_spg12

Decomposition

CeCoP CeP

Computed at

2022-02-11 17:54:56.226909

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: agm003403652).

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 agm003403652
data_agm003403652
_cell_length_a     3.94786
_cell_length_b     5.54175
_cell_length_c     9.71453
_cell_angle_alpha  77.21248
_cell_angle_beta   78.27621
_cell_angle_gamma  69.13343
_cell_volume       191.85797
_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
  Ce1 Ce 0.69283 0.25210 0.36224 1.00000
  Ce2 Ce 0.92206 0.25378 0.90211 1.00000
  Ce3 Ce 0.30717 0.74790 0.63776 1.00000
  Ce4 Ce 0.07794 0.74622 0.09789 1.00000
  Co1 Co 0.57217 0.17811 0.67755 1.00000
  Co2 Co 0.42783 0.82189 0.32245 1.00000
  P1 P 0.04386 0.31973 0.59256 1.00000
  P2 P 0.65928 0.82489 0.85655 1.00000
  P3 P 0.95614 0.68027 0.40744 1.00000
  P4 P 0.34072 0.17511 0.14345 1.00000
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