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KCe2NiSe4

Alexandria ALEX

Alex-ID: agm017222971 · Space group: Cmcm (#63)

Basic Information

Formula
KCe2NiSe4
Alex-ID
agm017222971
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
429.03
ų
Cell a
7.5439
Å
Cell b
7.5439
Å
Cell c
14.2447
Å
α angle
90.00
°
β angle
90.00
°
γ angle
148.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCe2NiSe4
K
2.00 · 12.5%
Ce
4.00 · 25.0%
Ni
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0211
eV/atom
Formation energy
-1.4561
eV/atom
Corrected total energy
-88.7300
eV
Raw total energy
-88.7300
eV

Electronic Structure

Indirect band gap
0.0002
eV
Direct band gap
0.0002
eV
DOS at Fermi level
20.0840
Total magnetisation
2.0378
μB

Additional Information

Prototype ID

ABC2D4_128_spg63

Decomposition

Ce3Se5 K2(CeSe2)3 Ni3Se2 Ni

Computed at

2024-09-14 00:09:08.647227

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: agm017222971).

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 agm017222971
data_agm017222971
_cell_length_a     7.54391
_cell_length_b     7.54391
_cell_length_c     14.24469
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  148.04688
_cell_volume       429.02874
_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
  K1 K 0.89572 0.10428 0.25000 1.00000
  K2 K 0.10428 0.89572 0.75000 1.00000
  Ce1 Ce 0.63562 0.36438 0.06307 1.00000
  Ce2 Ce 0.36438 0.63562 0.56307 1.00000
  Ce3 Ce 0.36438 0.63562 0.93693 1.00000
  Ce4 Ce 0.63562 0.36438 0.43693 1.00000
  Ni1 Ni 0.16213 0.83787 0.25000 1.00000
  Ni2 Ni 0.83787 0.16213 0.75000 1.00000
  Se1 Se 0.73511 0.26489 0.61724 1.00000
  Se2 Se 0.26489 0.73511 0.11724 1.00000
  Se3 Se 0.26489 0.73511 0.38276 1.00000
  Se4 Se 0.73511 0.26489 0.88276 1.00000
  Se5 Se 0.00000 0.00000 0.00000 1.00000
  Se6 Se 0.00000 0.00000 0.50000 1.00000
  Se7 Se 0.57197 0.42803 0.25000 1.00000
  Se8 Se 0.42803 0.57197 0.75000 1.00000
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