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La3Er5S

Alexandria ALEX

Alex-ID: agm072265641 · Space group: Pm (#6)

Basic Information

Formula
La3Er5S
Alex-ID
agm072265641
Elements
3
Sites
9
Space group
Pm (#6)
Crystal system
monoclinic
Volume
288.94
ų
Cell a
5.7620
Å
Cell b
7.0569
Å
Cell c
7.3467
Å
α angle
75.29
°
β angle
90.00
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Er5S
La
3.00 · 33.3%
Er
5.00 · 55.6%
S
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1233
eV/atom
Formation energy
-0.4382
eV/atom
Corrected total energy
-45.6675
eV
Raw total energy
-45.0040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0447
eV
DOS at Fermi level
13.3714
Total magnetisation
-0.0010
μB

Additional Information

Prototype ID

AB3C5_1106_spg38

Decomposition

LaEr2 Er LaS

Computed at

2024-09-25 23:34:29.872167

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: agm072265641).

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 agm072265641
data_agm072265641
_cell_length_a     5.76205
_cell_length_b     7.05694
_cell_length_c     7.34667
_cell_angle_alpha  75.28549
_cell_angle_beta   89.99971
_cell_angle_gamma  90.02442
_cell_volume       288.93589
_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 0.50015 0.95922 0.54006 1.00000
  La2 La 0.49965 0.48181 0.40522 1.00000
  La3 La 0.50033 0.98473 0.03271 1.00000
  Er1 Er 0.50005 0.50023 0.90152 1.00000
  Er2 Er 0.99972 0.28517 0.69927 1.00000
  Er3 Er 0.99982 0.74341 0.35351 1.00000
  Er4 Er 0.99974 0.29458 0.20767 1.00000
  Er5 Er 0.00016 0.74021 0.83363 1.00000
  S1 S 0.00037 0.01084 0.02619 1.00000
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