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Cs2Ni3Ge5O14

Alexandria ALEX

Alex-ID: agm008634849 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Cs2Ni3Ge5O14
Alex-ID
agm008634849
Elements
4
Sites
24
Space group
P-1 (#2)
Crystal system
triclinic
Volume
344.06
ų
Cell a
6.1982
Å
Cell b
7.2734
Å
Cell c
7.9526
Å
α angle
85.30
°
β angle
75.01
°
γ angle
84.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Ni3Ge5O14
Cs
2.00 · 8.3%
Ni
3.00 · 12.5%
Ge
5.00 · 20.8%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.0273
eV/atom
Formation energy
-1.8331
eV/atom
Corrected total energy
-155.5605
eV
Raw total energy
-139.2365
eV

Electronic Structure

Indirect band gap
1.8669
eV
Direct band gap
1.8669
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

A2B3C5D14_1_spg2

Decomposition

Cs2Ge7O15 Cs6Ge10O23 Ni2GeO4

Computed at

2024-03-11 04:18:47.124564

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: agm008634849).

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 agm008634849
data_agm008634849
_cell_length_a     6.19816
_cell_length_b     7.27343
_cell_length_c     7.95263
_cell_angle_alpha  85.29881
_cell_angle_beta   75.01123
_cell_angle_gamma  84.37733
_cell_volume       344.05677
_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 0.73160 0.48287 0.16921 1.00000
  Cs2 Cs 0.26840 0.51713 0.83079 1.00000
  Ni1 Ni 0.35675 0.03568 0.67142 1.00000
  Ni2 Ni 0.00000 0.00000 0.00000 1.00000
  Ni3 Ni 0.64325 0.96432 0.32858 1.00000
  Ge1 Ge 0.16546 0.73965 0.31416 1.00000
  Ge2 Ge 0.83454 0.26035 0.68584 1.00000
  Ge3 Ge 0.80025 0.74645 0.67774 1.00000
  Ge4 Ge 0.19975 0.25355 0.32226 1.00000
  Ge5 Ge 0.50000 0.00000 0.00000 1.00000
  O1 O 0.91452 0.23466 0.45319 1.00000
  O2 O 0.42943 0.83051 0.22301 1.00000
  O3 O 0.22374 0.49839 0.26916 1.00000
  O4 O 0.22300 0.16633 0.11612 1.00000
  O5 O 0.60140 0.83552 0.56505 1.00000
  O6 O 0.05340 0.17267 0.77743 1.00000
  O7 O 0.39860 0.16448 0.43495 1.00000
  O8 O 0.08548 0.76534 0.54681 1.00000
  O9 O 0.94660 0.82733 0.22257 1.00000
  O10 O 0.77700 0.83367 0.88388 1.00000
  O11 O 0.57057 0.16949 0.77699 1.00000
  O12 O 0.77626 0.50161 0.73084 1.00000
  O13 O 0.68532 0.10544 0.09732 1.00000
  O14 O 0.31468 0.89456 0.90268 1.00000
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