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LaEr2S3

Alexandria ALEX

Alex-ID: agm005649246 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
LaEr2S3
Alex-ID
agm005649246
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
132.32
ų
Cell a
3.9248
Å
Cell b
5.6374
Å
Cell c
6.8965
Å
α angle
114.12
°
β angle
106.53
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaEr2S3
La
1.00 · 16.7%
Er
2.00 · 33.3%
S
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0353
eV/atom
Formation energy
-2.3351
eV/atom
Corrected total energy
-40.4460
eV
Raw total energy
-38.4556
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
2.8043
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

LaEr4S5 La2Er3S5

Computed at

2023-08-29 22:28:33.218522

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: agm005649246).

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 agm005649246
data_agm005649246
_cell_length_a     3.92476
_cell_length_b     5.63736
_cell_length_c     6.89651
_cell_angle_alpha  114.12391
_cell_angle_beta   106.53177
_cell_angle_gamma  90.00000
_cell_volume       132.31939
_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 0.00000 0.50000 0.00000 1.00000
  Er1 Er 0.66121 0.16121 0.32243 1.00000
  Er2 Er 0.33879 0.83879 0.67757 1.00000
  S1 S 0.31956 0.31956 0.63912 1.00000
  S2 S 0.00000 0.00000 0.00000 1.00000
  S3 S 0.68044 0.68044 0.36088 1.00000
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