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CsNi2As2HO8

Alexandria ALEX

Alex-ID: agm006327005 · Space group: P2/c (#13)

Alexandria Database API

Basic Information

Formula
CsNi2As2HO8
Alex-ID
agm006327005
Elements
5
Sites
56
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
751.28
ų
Cell a
5.0609
Å
Cell b
8.9727
Å
Cell c
16.6712
Å
α angle
82.93
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNi2As2HO8
Cs
4.00 · 7.1%
Ni
8.00 · 14.3%
As
8.00 · 14.3%
H
4.00 · 7.1%
O
32.00 · 57.1%

Energy & Stability

Energy above hull
0.0025
eV/atom
Formation energy
-1.5659
eV/atom
Corrected total energy
-346.2071
eV
Raw total energy
-306.4219
eV

Electronic Structure

Indirect band gap
2.6566
eV
Direct band gap
2.6826
eV
DOS at Fermi level
0.0000
Total magnetisation
15.8406
μB

Additional Information

Prototype ID

ABC2D2E8_34_spg13

Decomposition

CsAs(HO2)2 Ni3(AsO4)2 Ni17(As3O16)2 Cs2Ni4As4O15

Computed at

2024-09-13 21:59:25.397155

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: agm006327005).

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 agm006327005
data_agm006327005
_cell_length_a     5.06088
_cell_length_b     8.97270
_cell_length_c     16.67118
_cell_angle_alpha  82.93279
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       751.28242
_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 0.16933 0.00000 0.75000 1.00000
  Cs2 Cs 0.83067 0.00000 0.25000 1.00000
  Cs3 Cs 0.15777 0.50000 0.25000 1.00000
  Cs4 Cs 0.84223 0.50000 0.75000 1.00000
  Ni1 Ni 0.24147 0.08473 0.49548 1.00000
  Ni2 Ni 0.24147 0.91527 0.00452 1.00000
  Ni3 Ni 0.75853 0.91527 0.50452 1.00000
  Ni4 Ni 0.75853 0.08473 0.99548 1.00000
  Ni5 Ni 0.24149 0.58253 0.00223 1.00000
  Ni6 Ni 0.24149 0.41747 0.49777 1.00000
  Ni7 Ni 0.75851 0.41747 0.99777 1.00000
  Ni8 Ni 0.75851 0.58253 0.50223 1.00000
  As1 As 0.27289 0.22717 0.09716 1.00000
  As2 As 0.27289 0.77283 0.40284 1.00000
  As3 As 0.72711 0.77283 0.90284 1.00000
  As4 As 0.72711 0.22717 0.59716 1.00000
  As5 As 0.27505 0.27489 0.89351 1.00000
  As6 As 0.27505 0.72511 0.60649 1.00000
  As7 As 0.72495 0.72511 0.10649 1.00000
  As8 As 0.72495 0.27489 0.39351 1.00000
  H1 H 0.54600 0.23932 0.73042 1.00000
  H2 H 0.54600 0.76068 0.76958 1.00000
  H3 H 0.45400 0.76068 0.26958 1.00000
  H4 H 0.45400 0.23932 0.23042 1.00000
  O1 O 0.29782 0.19307 0.20377 1.00000
  O2 O 0.29782 0.80693 0.29623 1.00000
  O3 O 0.70218 0.80693 0.79623 1.00000
  O4 O 0.70218 0.19307 0.70377 1.00000
  O5 O 0.09231 0.07456 0.07459 1.00000
  O6 O 0.09231 0.92544 0.42541 1.00000
  O7 O 0.90769 0.92544 0.92541 1.00000
  O8 O 0.90769 0.07456 0.57459 1.00000
  O9 O 0.09646 0.39202 0.07459 1.00000
  O10 O 0.09646 0.60798 0.42541 1.00000
  O11 O 0.90354 0.60798 0.92541 1.00000
  O12 O 0.90354 0.39202 0.57459 1.00000
  O13 O 0.59937 0.23380 0.06792 1.00000
  O14 O 0.59937 0.76620 0.43208 1.00000
  O15 O 0.40063 0.76620 0.93208 1.00000
  O16 O 0.40063 0.23380 0.56792 1.00000
  O17 O 0.31396 0.29945 0.79168 1.00000
  O18 O 0.31396 0.70055 0.70832 1.00000
  O19 O 0.68604 0.70055 0.20832 1.00000
  O20 O 0.68604 0.29945 0.29168 1.00000
  O21 O 0.94214 0.26939 0.92360 1.00000
  O22 O 0.94214 0.73061 0.57640 1.00000
  O23 O 0.05786 0.73061 0.07640 1.00000
  O24 O 0.05786 0.26939 0.42360 1.00000
  O25 O 0.41346 0.10150 0.93122 1.00000
  O26 O 0.41346 0.89850 0.56878 1.00000
  O27 O 0.58654 0.89850 0.06878 1.00000
  O28 O 0.58654 0.10150 0.43122 1.00000
  O29 O 0.41783 0.42951 0.93130 1.00000
  O30 O 0.41783 0.57049 0.56870 1.00000
  O31 O 0.58217 0.57049 0.06870 1.00000
  O32 O 0.58217 0.42951 0.43130 1.00000
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