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CsNiHPtSeS

Alexandria ALEX

Alex-ID: agm006374262 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
CsNiHPtSeS
Alex-ID
agm006374262
Elements
6
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
149.77
ų
Cell a
4.1680
Å
Cell b
5.9943
Å
Cell c
6.5932
Å
α angle
105.15
°
β angle
102.72
°
γ angle
100.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNiHPtSeS
Cs
1.00 · 16.7%
Ni
1.00 · 16.7%
H
1.00 · 16.7%
Pt
1.00 · 16.7%
Se
1.00 · 16.7%
S
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1284
eV/atom
Formation energy
-0.5626
eV/atom
Corrected total energy
-26.9619
eV
Raw total energy
-26.2985
eV

Electronic Structure

Indirect band gap
0.1881
eV
Direct band gap
0.6176
eV
DOS at Fermi level
0.8837
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDEF_4_spg1

Decomposition

Cs2Pt3S4 Ni3S2 Cs2Ni3S4 NiPt Cs2H6Pt CsPt2Se3

Computed at

2024-02-25 12:53:12

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: agm006374262).

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 agm006374262
data_agm006374262
_cell_length_a     4.16796
_cell_length_b     5.99425
_cell_length_c     6.59318
_cell_angle_alpha  105.14805
_cell_angle_beta   102.71535
_cell_angle_gamma  100.78295
_cell_volume       149.77461
_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 0.58258 0.40014 0.23183 1.00000
  Ni1 Ni 0.34964 0.69851 0.72945 1.00000
  H1 H 0.30773 0.88887 0.59017 1.00000
  Pt1 Pt 0.67321 0.10302 0.69325 1.00000
  Se1 Se 0.91913 0.82127 0.83481 1.00000
  S1 S 0.21238 0.31604 0.66544 1.00000
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