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La2YAgS5

Alexandria ALEX

Alex-ID: agm005152391 · Space group: Cmc2_1 (#36)

Basic Information

Formula
La2YAgS5
Alex-ID
agm005152391
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
415.63
ų
Cell a
4.0478
Å
Cell b
8.6363
Å
Cell c
12.2302
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2YAgS5
La
4.00 · 22.2%
Y
2.00 · 11.1%
Ag
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0347
eV/atom
Formation energy
-2.1540
eV/atom
Corrected total energy
-118.3851
eV
Raw total energy
-111.7505
eV

Electronic Structure

Indirect band gap
0.3712
eV
Direct band gap
0.4432
eV
DOS at Fermi level
0.1282
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_220_spg36

Decomposition

La10S19 La(YS2)3 La2S3 Ag

Computed at

2023-01-19 13:53:33.638874

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: agm005152391).

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 agm005152391
data_agm005152391
_cell_length_a     4.04778
_cell_length_b     8.63629
_cell_length_c     12.23016
_cell_angle_alpha  89.99969
_cell_angle_beta   90.00000
_cell_angle_gamma  103.55315
_cell_volume       415.63436
_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 0.87429 0.74857 0.80428 1.00000
  La2 La 0.11147 0.22293 0.68399 1.00000
  La3 La 0.12571 0.25141 0.30429 1.00000
  La4 La 0.88853 0.77707 0.18398 1.00000
  Y1 Y 0.80564 0.61128 0.50475 1.00000
  Y2 Y 0.19436 0.38873 0.00476 1.00000
  Ag1 Ag 0.53042 0.06083 0.96839 1.00000
  Ag2 Ag 0.46960 0.93919 0.46839 1.00000
  S1 S 0.35695 0.71391 0.99982 1.00000
  S2 S 0.69420 0.38840 0.84789 1.00000
  S3 S 0.49879 0.99758 0.77329 1.00000
  S4 S 0.28865 0.57730 0.66074 1.00000
  S5 S 0.95306 0.90611 0.58080 1.00000
  S6 S 0.64305 0.28609 0.49983 1.00000
  S7 S 0.30580 0.61160 0.34789 1.00000
  S8 S 0.50121 0.00241 0.27329 1.00000
  S9 S 0.71135 0.42269 0.16075 1.00000
  S10 S 0.04695 0.09389 0.08081 1.00000
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