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CsInNi3Ge3(O5F)2

Alexandria ALEX

Alex-ID: agm010263302 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
CsInNi3Ge3(O5F)2
Alex-ID
agm010263302
Elements
6
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
305.88
ų
Cell a
5.5404
Å
Cell b
5.5459
Å
Cell c
11.6333
Å
α angle
85.62
°
β angle
99.16
°
γ angle
119.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsInNi3Ge3(O5F)2
Cs
1.00 · 5.0%
In
1.00 · 5.0%
Ni
3.00 · 15.0%
Ge
3.00 · 15.0%
O
10.00 · 50.0%
F
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0321
eV/atom
Formation energy
-1.8921
eV/atom
Corrected total energy
-125.0944
eV
Raw total energy
-111.5795
eV

Electronic Structure

Indirect band gap
2.3235
eV
Direct band gap
2.3239
eV
DOS at Fermi level
0.0000
Total magnetisation
5.9169
μB

Additional Information

Prototype ID

ABC2D3E3F10_0_spg1

Decomposition

Cs2Ge7O15 In2Ge2O7 Ni2GeO4 Cs3InF6 Cs2GeF6

Computed at

2024-07-22 08:56:20.050861

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: agm010263302).

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 agm010263302
data_agm010263302
_cell_length_a     5.54044
_cell_length_b     5.54589
_cell_length_c     11.63325
_cell_angle_alpha  85.62136
_cell_angle_beta   99.15713
_cell_angle_gamma  119.91384
_cell_volume       305.87999
_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 0.50102 0.00068 0.00106 1.00000
  In1 In 0.08291 0.33148 0.75548 1.00000
  Ni1 Ni 0.33246 0.65820 0.50235 1.00000
  Ni2 Ni 0.99251 0.99815 0.50154 1.00000
  Ni3 Ni 0.67230 0.33812 0.50152 1.00000
  Ge1 Ge 0.75062 0.66595 0.75657 1.00000
  Ge2 Ge 0.92124 0.67220 0.25327 1.00000
  Ge3 Ge 0.25690 0.33739 0.25342 1.00000
  O1 O 0.05833 0.96464 0.81387 1.00000
  O2 O 0.02753 0.00449 0.18821 1.00000
  O3 O 0.77907 0.37721 0.81337 1.00000
  O4 O 0.46990 0.65680 0.81254 1.00000
  O5 O 0.10726 0.54369 0.19026 1.00000
  O6 O 0.56687 0.46478 0.18752 1.00000
  O7 O 0.02265 0.33054 0.57558 1.00000
  O8 O 0.69785 0.66585 0.59568 1.00000
  O9 O 0.96708 0.67173 0.40553 1.00000
  O10 O 0.30845 0.33289 0.40561 1.00000
  F1 F 0.36012 0.99965 0.57988 1.00000
  F2 F 0.62493 0.98558 0.40673 1.00000
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