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CsInCo2Ni(GeO4)3

Alexandria ALEX

Alex-ID: agm010376465 · Space group: P1 (#1)

Basic Information

Formula
CsInCo2Ni(GeO4)3
Alex-ID
agm010376465
Elements
6
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
305.71
ų
Cell a
5.4203
Å
Cell b
5.4784
Å
Cell c
11.8022
Å
α angle
94.46
°
β angle
94.32
°
γ angle
118.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsInCo2Ni(GeO4)3
Cs
1.00 · 5.0%
In
1.00 · 5.0%
Co
2.00 · 10.0%
Ni
1.00 · 5.0%
Ge
3.00 · 15.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0679
eV/atom
Formation energy
-1.7463
eV/atom
Corrected total energy
-131.9334
eV
Raw total energy
-117.5939
eV

Electronic Structure

Indirect band gap
1.0975
eV
Direct band gap
1.1602
eV
DOS at Fermi level
-0.0133
Total magnetisation
7.9965
μB

Additional Information

Prototype ID

ABCD2E3F12_1_spg1

Decomposition

CsO12 Cs2Co(Ge2O5)2 Ni2GeO4 In2Ge2O7 Cs6In2Co2Ge9O26 Co3O4

Computed at

2024-05-14 22:56:00.139430

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: agm010376465).

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 agm010376465
data_agm010376465
_cell_length_a     5.42029
_cell_length_b     5.47842
_cell_length_c     11.80223
_cell_angle_alpha  94.46090
_cell_angle_beta   94.32024
_cell_angle_gamma  118.10079
_cell_volume       305.70601
_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 0.50415 0.50869 0.00042 1.00000
  In1 In 0.88504 0.24192 0.24806 1.00000
  Co1 Co 0.65699 0.33540 0.50248 1.00000
  Co2 Co 0.34324 0.64327 0.49357 1.00000
  Ni1 Ni 0.01534 0.00147 0.49980 1.00000
  Ge1 Ge 0.22358 0.89065 0.24392 1.00000
  Ge2 Ge 0.10671 0.77051 0.74559 1.00000
  Ge3 Ge 0.76010 0.10823 0.74415 1.00000
  O1 O 0.90334 0.88502 0.20208 1.00000
  O2 O 0.00628 0.01257 0.80497 1.00000
  O3 O 0.18540 0.56990 0.18210 1.00000
  O4 O 0.49044 0.15726 0.18230 1.00000
  O5 O 0.90328 0.46091 0.80751 1.00000
  O6 O 0.45919 0.91259 0.81353 1.00000
  O7 O 0.96064 0.31672 0.42766 1.00000
  O8 O 0.30216 0.93999 0.40046 1.00000
  O9 O 0.07221 0.71682 0.59656 1.00000
  O10 O 0.69654 0.04705 0.59350 1.00000
  O11 O 0.64594 0.63180 0.43306 1.00000
  O12 O 0.37942 0.34922 0.57827 1.00000
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