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CsNi2HSeS

Alexandria ALEX

Alex-ID: agm006402162 · Space group: P4mm (#99)

Alexandria Database API

Basic Information

Formula
CsNi2HSeS
Alex-ID
agm006402162
Elements
5
Sites
6
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
107.34
ų
Cell a
3.7572
Å
Cell b
3.7576
Å
Cell c
7.6027
Å
α angle
89.99
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNi2HSeS
Cs
1.00 · 16.7%
Ni
2.00 · 33.3%
H
1.00 · 16.7%
Se
1.00 · 16.7%
S
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0685
eV/atom
Formation energy
-0.5926
eV/atom
Corrected total energy
-26.8374
eV
Raw total energy
-26.1739
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
2.3131
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE2_405_spg6

Decomposition

CsH3Se Ni3S2 NiH Cs2Ni3S4 Cs2Ni3Se4

Computed at

2024-06-24 12:03:08.424539

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: agm006402162).

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 agm006402162
data_agm006402162
_cell_length_a     3.75723
_cell_length_b     3.75759
_cell_length_c     7.60267
_cell_angle_alpha  89.99067
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       107.33542
_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 0.50000 0.04570 0.77663 1.00000
  Ni1 Ni 0.00000 0.04673 0.24439 1.00000
  Ni2 Ni 0.50000 0.54965 0.24446 1.00000
  H1 H 0.50000 0.03824 0.24641 1.00000
  Se1 Se 0.00000 0.54614 0.45241 1.00000
  S1 S 0.00000 0.54577 0.06303 1.00000
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