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CoSi2P3

Alexandria ALEX

Alex-ID: agm002186367 · Space group: Imm2 (#44)

Basic Information

Formula
CoSi2P3
Alex-ID
agm002186367
Elements
3
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
103.51
ų
Cell a
3.5242
Å
Cell b
5.1941
Å
Cell c
6.4663
Å
α angle
113.68
°
β angle
105.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoSi2P3
P
3.00 · 50.0%
Si
2.00 · 33.3%
Co
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1622
eV/atom
Formation energy
-0.1918
eV/atom
Corrected total energy
-35.3504
eV
Raw total energy
-35.3504
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0370
eV
DOS at Fermi level
3.7031
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C3_174_spg44

Decomposition

Co(SiP)3 CoP3

Computed at

2018-05-26 01:00:19

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: agm002186367).

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 agm002186367
data_agm002186367
_cell_length_a     3.52418
_cell_length_b     5.19405
_cell_length_c     6.46626
_cell_angle_alpha  113.67995
_cell_angle_beta   105.77647
_cell_angle_gamma  90.00000
_cell_volume       103.51030
_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 0.00000 0.98736 0.00000 1.00000
  P2 P 0.33950 0.35760 0.67848 1.00000
  P3 P 0.66050 0.67912 0.32152 1.00000
  Si1 Si 0.83589 0.07757 0.67141 1.00000
  Si2 Si 0.16411 0.40617 0.32859 1.00000
  Co1 Co 0.50000 0.74879 1.00000 1.00000
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