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Ce2TiNiS5

Alexandria ALEX

Alex-ID: agm005149873 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ce2TiNiS5
Alex-ID
agm005149873
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
340.38
ų
Cell a
3.7465
Å
Cell b
8.2350
Å
Cell c
11.3299
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2TiNiS5
Ce
4.00 · 22.2%
Ti
2.00 · 11.1%
Ni
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0087
eV/atom
Formation energy
-1.9618
eV/atom
Corrected total energy
-127.6801
eV
Raw total energy
-121.0455
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
21.3144
Total magnetisation
2.9945
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

CeNiS2 Ce3S5 Ti3S4

Computed at

2023-01-19 13:53:36.598826

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: agm005149873).

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 agm005149873
data_agm005149873
_cell_length_a     3.74646
_cell_length_b     8.23496
_cell_length_c     11.32986
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.14833
_cell_volume       340.38448
_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 0.88093 0.76186 0.83061 1.00000
  Ce2 Ce 0.12185 0.24371 0.69992 1.00000
  Ce3 Ce 0.11907 0.23814 0.33061 1.00000
  Ce4 Ce 0.87815 0.75629 0.19992 1.00000
  Ti1 Ti 0.81979 0.63958 0.51607 1.00000
  Ti2 Ti 0.18021 0.36042 0.01607 1.00000
  Ni1 Ni 0.56650 0.13299 0.93156 1.00000
  Ni2 Ni 0.43350 0.86701 0.43156 1.00000
  S1 S 0.34250 0.68501 0.01567 1.00000
  S2 S 0.69585 0.39170 0.86856 1.00000
  S3 S 0.49955 0.99910 0.76181 1.00000
  S4 S 0.30275 0.60551 0.66827 1.00000
  S5 S 0.96621 0.93242 0.53150 1.00000
  S6 S 0.65750 0.31499 0.51567 1.00000
  S7 S 0.30415 0.60830 0.36856 1.00000
  S8 S 0.50045 0.00090 0.26181 1.00000
  S9 S 0.69725 0.39449 0.16827 1.00000
  S10 S 0.03379 0.06758 0.03150 1.00000
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