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CsNiHRhSe2

Alexandria ALEX

Alex-ID: agm006376382 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
CsNiHRhSe2
Alex-ID
agm006376382
Elements
5
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
154.66
ų
Cell a
4.0482
Å
Cell b
6.2940
Å
Cell c
6.2869
Å
α angle
101.57
°
β angle
90.11
°
γ angle
99.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNiHRhSe2
Cs
1.00 · 16.7%
Ni
1.00 · 16.7%
H
1.00 · 16.7%
Rh
1.00 · 16.7%
Se
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1217
eV/atom
Formation energy
-0.3952
eV/atom
Corrected total energy
-26.5836
eV
Raw total energy
-26.5836
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7600
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE2_14_spg8

Decomposition

Ni(RhSe2)2 Cs2Ni3Se4 NiH CsHSe CsH(RhSe)2

Computed at

2024-02-25 10:18:59

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: agm006376382).

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 agm006376382
data_agm006376382
_cell_length_a     4.04823
_cell_length_b     6.29401
_cell_length_c     6.28693
_cell_angle_alpha  101.57043
_cell_angle_beta   90.11084
_cell_angle_gamma  99.53318
_cell_volume       154.66347
_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 0.72036 0.43326 0.21979 1.00000
  Ni1 Ni 0.63523 0.08479 0.69934 1.00000
  H1 H 0.35814 0.88229 0.56086 1.00000
  Rh1 Rh 0.30373 0.69131 0.71788 1.00000
  Se1 Se 0.18485 0.29067 0.68215 1.00000
  Se2 Se 0.84236 0.84552 0.86493 1.00000
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