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HEAS Data Platform · Materials Science Database

La3Er5S12

Alexandria ALEX

Alex-ID: agm001825762 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
La3Er5S12
Alex-ID
agm001825762
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
2,147.70
ų
Cell a
14.0777
Å
Cell b
14.0777
Å
Cell c
14.0777
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Er5S12
S
48.00 · 60.0%
Er
20.00 · 25.0%
La
12.00 · 15.0%

Energy & Stability

Energy above hull
0.1359
eV/atom
Formation energy
-2.4018
eV/atom
Corrected total energy
-540.6479
eV
Raw total energy
-508.8018
eV

Electronic Structure

Indirect band gap
2.3986
eV
Direct band gap
2.3986
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C12_37_spg230

Decomposition

La(ErS2)3 La2S3

Computed at

2022-05-12 16:46:50.167409

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: agm001825762).

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 agm001825762
data_agm001825762
_cell_length_a     14.07771
_cell_length_b     14.07771
_cell_length_c     14.07771
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       2147.70445
_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
  S1 S 0.71728 0.12851 0.04253 1.00000
  S2 S 0.32525 0.54253 0.41402 1.00000
  S3 S 0.95747 0.37149 0.28272 1.00000
  S4 S 0.54253 0.21728 0.12851 1.00000
  S5 S 0.58877 0.71728 0.67475 1.00000
  S6 S 0.95747 0.58598 0.17475 1.00000
  S7 S 0.32525 0.78272 0.41123 1.00000
  S8 S 0.08598 0.91123 0.12851 1.00000
  S9 S 0.58598 0.95747 0.67475 1.00000
  S10 S 0.71728 0.58877 0.17475 1.00000
  S11 S 0.78272 0.45747 0.37149 1.00000
  S12 S 0.82525 0.91402 0.04253 1.00000
  S13 S 0.12851 0.71728 0.54253 1.00000
  S14 S 0.37149 0.41402 0.08877 1.00000
  S15 S 0.08877 0.91402 0.37149 1.00000
  S16 S 0.41123 0.12851 0.58598 1.00000
  S17 S 0.08877 0.17475 0.21728 1.00000
  S18 S 0.45747 0.67475 0.08598 1.00000
  S19 S 0.82525 0.91123 0.28272 1.00000
  S20 S 0.12851 0.41123 0.08598 1.00000
  S21 S 0.37149 0.95747 0.78272 1.00000
  S22 S 0.58598 0.62851 0.41123 1.00000
  S23 S 0.91402 0.82525 0.54253 1.00000
  S24 S 0.78272 0.32525 0.91123 1.00000
  S25 S 0.41402 0.37149 0.58877 1.00000
  S26 S 0.08598 0.17475 0.45747 1.00000
  S27 S 0.21728 0.67475 0.08877 1.00000
  S28 S 0.17475 0.08877 0.71728 1.00000
  S29 S 0.62851 0.04253 0.21728 1.00000
  S30 S 0.87149 0.58877 0.91402 1.00000
  S31 S 0.54253 0.32525 0.91402 1.00000
  S32 S 0.58877 0.87149 0.41402 1.00000
  S33 S 0.91123 0.82525 0.78272 1.00000
  S34 S 0.91123 0.08598 0.62851 1.00000
  S35 S 0.87149 0.28272 0.45747 1.00000
  S36 S 0.17475 0.08598 0.95747 1.00000
  S37 S 0.62851 0.58598 0.91123 1.00000
  S38 S 0.41402 0.04253 0.32525 1.00000
  S39 S 0.28272 0.41123 0.82525 1.00000
  S40 S 0.21728 0.54253 0.62851 1.00000
  S41 S 0.91402 0.08877 0.87149 1.00000
  S42 S 0.67475 0.21728 0.58877 1.00000
  S43 S 0.45747 0.78272 0.87149 1.00000
  S44 S 0.04253 0.41402 0.82525 1.00000
  S45 S 0.41123 0.28272 0.32525 1.00000
  S46 S 0.04253 0.62851 0.71728 1.00000
  S47 S 0.67475 0.45747 0.58598 1.00000
  S48 S 0.28272 0.87149 0.95747 1.00000
  Er1 Er 0.12500 0.37500 0.25000 1.00000
  Er2 Er 0.00000 0.50000 0.00000 1.00000
  Er3 Er 0.00000 0.00000 0.00000 1.00000
  Er4 Er 0.37500 0.25000 0.12500 1.00000
  Er5 Er 0.50000 0.00000 0.50000 1.00000
  Er6 Er 0.50000 0.50000 0.00000 1.00000
  Er7 Er 0.12500 0.75000 0.37500 1.00000
  Er8 Er 0.75000 0.12500 0.87500 1.00000
  Er9 Er 0.75000 0.62500 0.37500 1.00000
  Er10 Er 0.37500 0.12500 0.75000 1.00000
  Er11 Er 0.62500 0.87500 0.25000 1.00000
  Er12 Er 0.50000 0.50000 0.50000 1.00000
  Er13 Er 0.50000 0.00000 0.00000 1.00000
  Er14 Er 0.00000 0.00000 0.50000 1.00000
  Er15 Er 0.25000 0.37500 0.62500 1.00000
  Er16 Er 0.25000 0.87500 0.12500 1.00000
  Er17 Er 0.00000 0.50000 0.50000 1.00000
  Er18 Er 0.87500 0.25000 0.62500 1.00000
  Er19 Er 0.62500 0.75000 0.87500 1.00000
  Er20 Er 0.87500 0.62500 0.75000 1.00000
  La1 La 0.75000 0.37500 0.12500 1.00000
  La2 La 0.87500 0.75000 0.12500 1.00000
  La3 La 0.37500 0.75000 0.62500 1.00000
  La4 La 0.25000 0.12500 0.37500 1.00000
  La5 La 0.87500 0.12500 0.25000 1.00000
  La6 La 0.37500 0.62500 0.25000 1.00000
  La7 La 0.62500 0.37500 0.75000 1.00000
  La8 La 0.12500 0.87500 0.75000 1.00000
  La9 La 0.75000 0.87500 0.62500 1.00000
  La10 La 0.62500 0.25000 0.37500 1.00000
  La11 La 0.12500 0.25000 0.87500 1.00000
  La12 La 0.25000 0.62500 0.87500 1.00000
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