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Ce2NiTe2(SO7)2

Alexandria ALEX

Alex-ID: agm010695613 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Ce2NiTe2(SO7)2
Alex-ID
agm010695613
Elements
5
Sites
21
Space group
P-1 (#2)
Crystal system
triclinic
Volume
314.66
ų
Cell a
5.4852
Å
Cell b
8.0713
Å
Cell c
8.2910
Å
α angle
115.22
°
β angle
107.69
°
γ angle
87.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2NiTe2(SO7)2
Ce
2.00 · 9.5%
Ni
1.00 · 4.8%
Te
2.00 · 9.5%
S
2.00 · 9.5%
O
14.00 · 66.7%

Energy & Stability

Energy above hull
0.0084
eV/atom
Formation energy
-2.3227
eV/atom
Corrected total energy
-150.3814
eV
Raw total energy
-137.0584
eV

Electronic Structure

Indirect band gap
0.1375
eV
Direct band gap
0.1542
eV
DOS at Fermi level
9.2897
Total magnetisation
4.0008
μB

Additional Information

Prototype ID

AB2C2D2E14_1_spg2

Decomposition

Ni3Te2 CeTeSO7 TeO2 CeO2 NiSO4

Computed at

2024-12-31 18:57:55

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: agm010695613).

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 agm010695613
data_agm010695613
_cell_length_a     5.48517
_cell_length_b     8.07130
_cell_length_c     8.29100
_cell_angle_alpha  115.22011
_cell_angle_beta   107.69084
_cell_angle_gamma  87.71048
_cell_volume       314.65842
_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
  Ce1 Ce 0.10771 0.25539 0.98376 1.00000
  Ce2 Ce 0.89229 0.74461 0.01624 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.52537 0.25234 0.64207 1.00000
  Te2 Te 0.47463 0.74766 0.35793 1.00000
  S1 S 0.79604 0.24596 0.25391 1.00000
  S2 S 0.20396 0.75404 0.74609 1.00000
  O1 O 0.97365 0.39307 0.27521 1.00000
  O2 O 0.02635 0.60693 0.72479 1.00000
  O3 O 0.87202 0.21159 0.42363 1.00000
  O4 O 0.12798 0.78841 0.57637 1.00000
  O5 O 0.52841 0.29726 0.22132 1.00000
  O6 O 0.47159 0.70274 0.77868 1.00000
  O7 O 0.81371 0.07690 0.08424 1.00000
  O8 O 0.18629 0.92310 0.91576 1.00000
  O9 O 0.75359 0.41932 0.88225 1.00000
  O10 O 0.24641 0.58068 0.11775 1.00000
  O11 O 0.28293 0.18972 0.73542 1.00000
  O12 O 0.71707 0.81028 0.26458 1.00000
  O13 O 0.74526 0.06218 0.65190 1.00000
  O14 O 0.25474 0.93782 0.34810 1.00000
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