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TbCeErS3

Alexandria ALEX

Alex-ID: agm005035604 · Space group: P2_1/m (#11)

Basic Information

Formula
TbCeErS3
Alex-ID
agm005035604
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
286.89
ų
Cell a
3.9143
Å
Cell b
7.5222
Å
Cell c
9.9385
Å
α angle
101.36
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCeErS3
Tb
2.00 · 16.7%
Ce
2.00 · 16.7%
Er
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2343
eV/atom
Formation energy
-2.1156
eV/atom
Corrected total energy
-80.4102
eV
Raw total energy
-76.4294
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
15.5127
Total magnetisation
1.6469
μB

Additional Information

Prototype ID

ABCD3_393_spg11

Decomposition

Tb2CeS3 CeEr2S3

Computed at

2022-07-10 00:37:10.358572

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: agm005035604).

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 agm005035604
data_agm005035604
_cell_length_a     3.91427
_cell_length_b     7.52221
_cell_length_c     9.93848
_cell_angle_alpha  101.36286
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       286.89260
_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 0.25000 0.18775 0.61878 1.00000
  Tb2 Tb 0.75000 0.81225 0.38122 1.00000
  Ce1 Ce 0.25000 0.18059 0.20442 1.00000
  Ce2 Ce 0.75000 0.81941 0.79558 1.00000
  Er1 Er 0.25000 0.66804 0.09206 1.00000
  Er2 Er 0.75000 0.33196 0.90794 1.00000
  S1 S 0.75000 0.90905 0.11475 1.00000
  S2 S 0.25000 0.09095 0.88525 1.00000
  S3 S 0.25000 0.80820 0.57068 1.00000
  S4 S 0.75000 0.19180 0.42932 1.00000
  S5 S 0.75000 0.46858 0.18170 1.00000
  S6 S 0.25000 0.53143 0.81830 1.00000
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