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Cs4NiH6

Alexandria ALEX

Alex-ID: agm006513629 · Space group: P4/mnc (#128)

Alexandria Database API

Basic Information

Formula
Cs4NiH6
Alex-ID
agm006513629
Elements
3
Sites
22
Space group
P4/mnc (#128)
Crystal system
tetragonal
Volume
669.81
ų
Cell a
8.7494
Å
Cell b
8.7494
Å
Cell c
8.7497
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4NiH6
Cs
8.00 · 36.4%
Ni
2.00 · 9.1%
H
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0724
eV/atom
Formation energy
-0.1760
eV/atom
Corrected total energy
-61.1690
eV
Raw total energy
-61.1690
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.8490
Total magnetisation
1.3349
μB

Additional Information

Prototype ID

AB4C6_338_spg128

Decomposition

CsNiH3 CsH

Computed at

2024-02-28 15:28:01.376351

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: agm006513629).

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 agm006513629
data_agm006513629
_cell_length_a     8.74940
_cell_length_b     8.74940
_cell_length_c     8.74972
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       669.80875
_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 0.25831 0.24169 0.25000 1.00000
  Cs2 Cs 0.24169 0.74169 0.75000 1.00000
  Cs3 Cs 0.74169 0.75831 0.75000 1.00000
  Cs4 Cs 0.75831 0.25831 0.75000 1.00000
  Cs5 Cs 0.25831 0.24169 0.75000 1.00000
  Cs6 Cs 0.24169 0.74169 0.25000 1.00000
  Cs7 Cs 0.75831 0.25831 0.25000 1.00000
  Cs8 Cs 0.74169 0.75831 0.25000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.50000 1.00000
  H1 H 0.17606 0.99321 0.50000 1.00000
  H2 H 0.67606 0.50679 0.00000 1.00000
  H3 H 0.50679 0.32394 0.00000 1.00000
  H4 H 0.00679 0.17606 0.50000 1.00000
  H5 H 0.00000 0.00000 0.32382 1.00000
  H6 H 0.50000 0.50000 0.17618 1.00000
  H7 H 0.49321 0.67606 0.00000 1.00000
  H8 H 0.00000 0.00000 0.67618 1.00000
  H9 H 0.32394 0.49321 0.00000 1.00000
  H10 H 0.50000 0.50000 0.82382 1.00000
  H11 H 0.99321 0.82394 0.50000 1.00000
  H12 H 0.82394 0.00679 0.50000 1.00000
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