Navigation

HEAS Data Platform · Materials Science Database

Cs2NiHSe2

Alexandria ALEX

Alex-ID: agm004750643 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Cs2NiHSe2
Alex-ID
agm004750643
Elements
4
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
459.43
ų
Cell a
7.2692
Å
Cell b
9.9849
Å
Cell c
8.8432
Å
α angle
124.37
°
β angle
114.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2NiHSe2
Cs
4.00 · 33.3%
Ni
2.00 · 16.7%
H
2.00 · 16.7%
Se
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2857
eV/atom
Formation energy
-0.4394
eV/atom
Corrected total energy
-40.7087
eV
Raw total energy
-40.7087
eV

Electronic Structure

Indirect band gap
0.2001
eV
Direct band gap
0.2099
eV
DOS at Fermi level
14.0719
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_218_spg72

Decomposition

CsHSe Cs2Ni3Se4 Cs2Se Ni

Computed at

2022-07-24 13:40:01.498855

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: agm004750643).

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 agm004750643
data_agm004750643
_cell_length_a     7.26917
_cell_length_b     9.98488
_cell_length_c     8.84315
_cell_angle_alpha  124.37135
_cell_angle_beta   114.26803
_cell_angle_gamma  90.00000
_cell_volume       459.42994
_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 0.61475 0.94159 0.22950 1.00000
  Cs2 Cs 0.11475 0.28791 0.22950 1.00000
  Cs3 Cs 0.88525 0.71209 0.77050 1.00000
  Cs4 Cs 0.38525 0.05841 0.77050 1.00000
  Ni1 Ni 0.75000 0.50000 0.00000 1.00000
  Ni2 Ni 0.25000 0.50000 0.00000 1.00000
  H1 H 0.25000 0.00000 0.00000 1.00000
  H2 H 0.75000 0.00000 0.00000 1.00000
  Se1 Se 0.39478 0.44579 0.78956 1.00000
  Se2 Se 0.60522 0.55421 0.21044 1.00000
  Se3 Se 0.10522 0.65623 0.21044 1.00000
  Se4 Se 0.89478 0.34377 0.78956 1.00000
Get direct link