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CsNi2Se

Alexandria ALEX

Alex-ID: agm002867962 · Space group: I4_1/amd (#141)

Alexandria Database API

Basic Information

Formula
CsNi2Se
Alex-ID
agm002867962
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
207.17
ų
Cell a
5.2961
Å
Cell b
5.2961
Å
Cell c
8.2812
Å
α angle
71.35
°
β angle
71.35
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNi2Se
Cs
2.00 · 25.0%
Ni
4.00 · 50.0%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3951
eV/atom
Formation energy
-0.1184
eV/atom
Corrected total energy
-32.7770
eV
Raw total energy
-32.7770
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1110
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

Cs2Ni3Se4 Cs2Se Ni

Computed at

2016-12-29 17:42:06

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: agm002867962).

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 agm002867962
data_agm002867962
_cell_length_a     5.29614
_cell_length_b     5.29614
_cell_length_c     8.28115
_cell_angle_alpha  71.35095
_cell_angle_beta   71.35095
_cell_angle_gamma  90.00000
_cell_volume       207.17036
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  Cs2 Cs 0.75000 0.25000 0.50000 1.00000
  Ni1 Ni 0.36786 0.12500 0.25000 1.00000
  Ni2 Ni 0.38214 0.62500 0.25000 1.00000
  Ni3 Ni 0.37500 0.63214 0.75000 1.00000
  Ni4 Ni 0.87500 0.61786 0.75000 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.25000 0.75000 0.50000 1.00000
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