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CsCrFeSi3Ni2(HO6)2

Alexandria ALEX

Alex-ID: agm006254652 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
CsCrFeSi3Ni2(HO6)2
Alex-ID
agm006254652
Elements
7
Sites
22
Space group
P1 (#1)
Crystal system
triclinic
Volume
278.13
ų
Cell a
5.3698
Å
Cell b
5.3847
Å
Cell c
11.2286
Å
α angle
98.85
°
β angle
84.56
°
γ angle
119.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCrFeSi3Ni2(HO6)2
Cs
1.00 · 4.5%
Cr
1.00 · 4.5%
Fe
1.00 · 4.5%
Si
3.00 · 13.6%
Ni
2.00 · 9.1%
H
2.00 · 9.1%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.4696
eV/atom
Corrected total energy
-189.0886
eV
Raw total energy
-171.5872
eV

Electronic Structure

Indirect band gap
1.6747
eV
Direct band gap
1.7294
eV
DOS at Fermi level
0.0000
Total magnetisation
13.0000
μB

Additional Information

Prototype ID

ABCD2E2F3G12_0_spg1

Decomposition

CsCrFeSi3Ni2(HO6)2

Computed at

2024-04-07 07:55:04

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: agm006254652).

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 agm006254652
data_agm006254652
_cell_length_a     5.36984
_cell_length_b     5.38470
_cell_length_c     11.22856
_cell_angle_alpha  98.84749
_cell_angle_beta   84.56300
_cell_angle_gamma  119.87145
_cell_volume       278.12673
_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 0.00666 0.51020 0.00583 1.00000
  Cr1 Cr 0.00098 0.00311 0.49969 1.00000
  Fe1 Fe 0.67271 0.92025 0.24431 1.00000
  Si1 Si 0.34390 0.25661 0.24271 1.00000
  Si2 Si 0.32377 0.07423 0.75039 1.00000
  Si3 Si 0.65443 0.73727 0.74999 1.00000
  Ni1 Ni 0.33340 0.66327 0.49691 1.00000
  Ni2 Ni 0.66485 0.33125 0.49713 1.00000
  H1 H 0.00748 0.60328 0.32178 1.00000
  H2 H 0.00265 0.41081 0.68403 1.00000
  O1 O 0.00305 0.63443 0.40948 1.00000
  O2 O 0.99896 0.37175 0.59693 1.00000
  O3 O 0.66174 0.97215 0.41219 1.00000
  O4 O 0.34438 0.30801 0.39314 1.00000
  O5 O 0.33214 0.03376 0.60554 1.00000
  O6 O 0.65545 0.68852 0.60516 1.00000
  O7 O 0.04033 0.98135 0.19162 1.00000
  O8 O 0.98612 0.91995 0.80465 1.00000
  O9 O 0.60318 0.19162 0.18851 1.00000
  O10 O 0.39075 0.54263 0.18764 1.00000
  O11 O 0.48738 0.92300 0.80541 1.00000
  O12 O 0.48561 0.42254 0.80697 1.00000
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