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La6Er8S

Alexandria ALEX

Alex-ID: agm072944673 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
La6Er8S
Alex-ID
agm072944673
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
488.55
ų
Cell a
8.1979
Å
Cell b
8.1979
Å
Cell c
8.1979
Å
α angle
72.65
°
β angle
72.65
°
γ angle
72.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Er8S
La
6.00 · 40.0%
Er
8.00 · 53.3%
S
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0948
eV/atom
Formation energy
-0.2456
eV/atom
Corrected total energy
-73.8783
eV
Raw total energy
-73.2148
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0113
eV
DOS at Fermi level
19.8873
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB6C8_38_spg148

Decomposition

La7Er LaEr2 LaS

Computed at

2024-10-11 19:58:15.455563

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: agm072944673).

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 agm072944673
data_agm072944673
_cell_length_a     8.19787
_cell_length_b     8.19787
_cell_length_c     8.19787
_cell_angle_alpha  72.65399
_cell_angle_beta   72.65399
_cell_angle_gamma  72.65399
_cell_volume       488.54751
_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 0.82032 0.52982 0.39796 1.00000
  La2 La 0.52982 0.39796 0.82032 1.00000
  La3 La 0.39796 0.82032 0.52982 1.00000
  La4 La 0.17968 0.47018 0.60204 1.00000
  La5 La 0.47018 0.60204 0.17968 1.00000
  La6 La 0.60204 0.17968 0.47018 1.00000
  Er1 Er 0.75077 0.75077 0.75077 1.00000
  Er2 Er 0.24923 0.24923 0.24923 1.00000
  Er3 Er 0.10600 0.66901 0.96518 1.00000
  Er4 Er 0.66901 0.96518 0.10600 1.00000
  Er5 Er 0.96518 0.10600 0.66901 1.00000
  Er6 Er 0.89400 0.33099 0.03482 1.00000
  Er7 Er 0.33099 0.03482 0.89400 1.00000
  Er8 Er 0.03482 0.89400 0.33099 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
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