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Ce2TmZnS5

Alexandria ALEX

Alex-ID: agm005158976 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ce2TmZnS5
Alex-ID
agm005158976
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
389.32
ų
Cell a
3.8809
Å
Cell b
8.6636
Å
Cell c
11.8809
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2TmZnS5
Ce
4.00 · 22.2%
Tm
2.00 · 11.1%
Zn
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0634
eV/atom
Formation energy
-2.0980
eV/atom
Corrected total energy
-114.2742
eV
Raw total energy
-107.6396
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
27.6795
Total magnetisation
4.9555
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

Ce4(TmS2)11 Ce2S3 Zn ZnS

Computed at

2023-01-19 13:53:01.979383

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: agm005158976).

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 agm005158976
data_agm005158976
_cell_length_a     3.88087
_cell_length_b     8.66365
_cell_length_c     11.88092
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.94256
_cell_volume       389.31763
_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 0.87001 0.74002 0.81606 1.00000
  Ce2 Ce 0.11490 0.22980 0.68534 1.00000
  Ce3 Ce 0.12999 0.25998 0.31606 1.00000
  Ce4 Ce 0.88510 0.77020 0.18534 1.00000
  Tm1 Tm 0.79775 0.59550 0.51468 1.00000
  Tm2 Tm 0.20225 0.40450 0.01468 1.00000
  Zn1 Zn 0.54892 0.09785 0.94878 1.00000
  Zn2 Zn 0.45108 0.90215 0.44878 1.00000
  S1 S 0.35907 0.71814 0.00426 1.00000
  S2 S 0.68634 0.37268 0.85734 1.00000
  S3 S 0.49551 0.99101 0.77205 1.00000
  S4 S 0.29103 0.58206 0.67118 1.00000
  S5 S 0.95578 0.91157 0.55429 1.00000
  S6 S 0.64093 0.28186 0.50426 1.00000
  S7 S 0.31366 0.62732 0.35734 1.00000
  S8 S 0.50449 0.00899 0.27205 1.00000
  S9 S 0.70897 0.41794 0.17118 1.00000
  S10 S 0.04422 0.08843 0.05429 1.00000
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