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La3Tb(PrS3)2

Alexandria ALEX

Alex-ID: agm030794894 · Space group: C2/m (#12)

Basic Information

Formula
La3Tb(PrS3)2
Alex-ID
agm030794894
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
292.62
ų
Cell a
9.1661
Å
Cell b
9.1661
Å
Cell c
8.2127
Å
α angle
77.17
°
β angle
102.83
°
γ angle
154.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Tb(PrS3)2
La
3.00 · 25.0%
Tb
1.00 · 8.3%
Pr
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0070
eV/atom
Formation energy
-2.4288
eV/atom
Corrected total energy
-82.8926
eV
Raw total energy
-78.9118
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0359
eV
DOS at Fermi level
5.5830
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_251_spg12

Decomposition

La2PrS3 LaTb4S5 LaPr2S3

Computed at

2025-03-13 01:46:22

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: agm030794894).

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 agm030794894
data_agm030794894
_cell_length_a     9.16615
_cell_length_b     9.16615
_cell_length_c     8.21272
_cell_angle_alpha  77.17192
_cell_angle_beta   102.82808
_cell_angle_gamma  154.18131
_cell_volume       292.61973
_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
  La1 La 0.50000 0.50000 0.50000 1.00000
  La2 La 0.83156 0.16844 0.16684 1.00000
  La3 La 0.16844 0.83156 0.83316 1.00000
  Tb1 Tb 0.50000 0.50000 0.00000 1.00000
  Pr1 Pr 0.83347 0.16653 0.66635 1.00000
  Pr2 Pr 0.16653 0.83347 0.33365 1.00000
  S1 S 0.33858 0.66142 0.91848 1.00000
  S2 S 0.66710 0.33290 0.58201 1.00000
  S3 S 0.66142 0.33858 0.08152 1.00000
  S4 S 0.99935 0.00065 0.23697 1.00000
  S5 S 0.00065 0.99935 0.76303 1.00000
  S6 S 0.33290 0.66710 0.41799 1.00000
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