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Lu4As3S

Alexandria ALEX

Alex-ID: agm078614596 · Space group: Pm-3m (#221)

Alexandria Database API

Basic Information

Formula
Lu4As3S
Alex-ID
agm078614596
Elements
3
Sites
8
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
178.74
ų
Cell a
5.6330
Å
Cell b
5.6330
Å
Cell c
5.6330
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Lu4As3S
Lu
4.00 · 50.0%
As
3.00 · 37.5%
S
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0153
eV/atom
Formation energy
-1.6841
eV/atom
Corrected total energy
-49.6331
eV
Raw total energy
-48.9696
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2849
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_67_spg6

Decomposition

Lu4As3S

Computed at

2025-01-10 08:40:32

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: agm078614596).

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 agm078614596
data_agm078614596
_cell_length_a     5.63296
_cell_length_b     5.63296
_cell_length_c     5.63296
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       178.73549
_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
  Lu1 Lu 0.00000 0.00000 0.50000 1.00000
  Lu2 Lu 0.50000 0.00000 0.00000 1.00000
  Lu3 Lu 0.00000 0.50000 0.00000 1.00000
  Lu4 Lu 0.50000 0.50000 0.50000 1.00000
  As1 As 0.00000 0.50000 0.50000 1.00000
  As2 As 0.50000 0.00000 0.50000 1.00000
  As3 As 0.50000 0.50000 0.00000 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
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