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Tb2CeCuS5

Alexandria ALEX

Alex-ID: agm005157974 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Tb2CeCuS5
Alex-ID
agm005157974
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
386.09
ų
Cell a
3.8186
Å
Cell b
9.2838
Å
Cell c
11.1288
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2CeCuS5
Tb
4.00 · 22.2%
Ce
2.00 · 11.1%
Cu
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1017
eV/atom
Formation energy
-2.0347
eV/atom
Corrected total energy
-116.6153
eV
Raw total energy
-109.9807
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0489
eV
DOS at Fermi level
12.9285
Total magnetisation
1.8378
μB

Additional Information

Prototype ID

ABC2D5_200_spg36

Decomposition

Ce3S5 Ce3Cu2S7 Tb2S3 Cu

Computed at

2023-01-19 13:53:17.115139

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: agm005157974).

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 agm005157974
data_agm005157974
_cell_length_a     3.81856
_cell_length_b     9.28379
_cell_length_c     11.12880
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.86799
_cell_volume       386.09076
_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
  Tb1 Tb 0.88889 0.77778 0.81034 1.00000
  Tb2 Tb 0.09097 0.18193 0.68376 1.00000
  Tb3 Tb 0.11111 0.22222 0.31034 1.00000
  Tb4 Tb 0.90903 0.81807 0.18376 1.00000
  Ce1 Ce 0.80169 0.60338 0.50823 1.00000
  Ce2 Ce 0.19831 0.39662 0.00823 1.00000
  Cu1 Cu 0.56279 0.12558 0.95043 1.00000
  Cu2 Cu 0.43721 0.87442 0.45043 1.00000
  S1 S 0.36064 0.72129 0.00570 1.00000
  S2 S 0.66912 0.33824 0.83131 1.00000
  S3 S 0.49518 0.99037 0.77939 1.00000
  S4 S 0.30159 0.60318 0.69366 1.00000
  S5 S 0.95064 0.90128 0.56114 1.00000
  S6 S 0.63936 0.27871 0.50570 1.00000
  S7 S 0.33088 0.66176 0.33131 1.00000
  S8 S 0.50482 0.00963 0.27939 1.00000
  S9 S 0.69841 0.39682 0.19366 1.00000
  S10 S 0.04936 0.09872 0.06114 1.00000
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