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CoNi2PtSe8

Alexandria ALEX

Alex-ID: agm004890331 · Space group: I-4m2 (#119)

Basic Information

Formula
CoNi2PtSe8
Alex-ID
agm004890331
Elements
4
Sites
12
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
356.59
ų
Cell a
7.8414
Å
Cell b
7.8414
Å
Cell c
7.8414
Å
α angle
103.39
°
β angle
103.39
°
γ angle
122.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoNi2PtSe8
Co
1.00 · 8.3%
Ni
2.00 · 16.7%
Pt
1.00 · 8.3%
Se
8.00 · 66.7%

Energy & Stability

Energy above hull
0.4684
eV/atom
Formation energy
0.1651
eV/atom
Corrected total energy
-50.7236
eV
Raw total energy
-50.7236
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
9.0664
Total magnetisation
0.0260
μB

Additional Information

Prototype ID

ABC2D8_512_spg119

Decomposition

NiSe2 CoSe2 PtSe2

Computed at

2022-12-21 01:31:07.734583

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: agm004890331).

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 agm004890331
data_agm004890331
_cell_length_a     7.84144
_cell_length_b     7.84144
_cell_length_c     7.84144
_cell_angle_alpha  103.38997
_cell_angle_beta   103.38997
_cell_angle_gamma  122.46910
_cell_volume       356.58784
_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
  Co1 Co 0.25000 0.75000 0.50000 1.00000
  Ni1 Ni 0.75000 0.25000 0.50000 1.00000
  Ni2 Ni 0.50000 0.50000 0.00000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.36242 0.99684 0.36559 1.00000
  Se2 Se 0.26215 0.40649 0.14434 1.00000
  Se3 Se 0.26215 0.11780 0.85566 1.00000
  Se4 Se 0.63125 0.99684 0.63441 1.00000
  Se5 Se 0.88220 0.73785 0.14434 1.00000
  Se6 Se 0.00316 0.36875 0.36559 1.00000
  Se7 Se 0.00316 0.63758 0.63441 1.00000
  Se8 Se 0.59351 0.73785 0.85566 1.00000
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