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LaMo6(HS4)2

Alexandria ALEX

Alex-ID: agm073029969 · Space group: R-3 (#148)

Basic Information

Formula
LaMo6(HS4)2
Alex-ID
agm073029969
Elements
4
Sites
17
Space group
R-3 (#148)
Crystal system
trigonal
Volume
288.18
ų
Cell a
6.6062
Å
Cell b
6.6062
Å
Cell c
6.6062
Å
α angle
88.98
°
β angle
88.98
°
γ angle
88.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaMo6(HS4)2
La
1.00 · 5.9%
Mo
6.00 · 35.3%
H
2.00 · 11.8%
S
8.00 · 47.1%

Energy & Stability

Energy above hull
0.1635
eV/atom
Formation energy
-1.0010
eV/atom
Corrected total energy
-126.4296
eV
Raw total energy
-121.1219
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3883
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6D8_42_spg148

Decomposition

La(Mo3S4)2 MoH LaHS MoS2

Computed at

2024-10-28 21:57:45

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: agm073029969).

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 agm073029969
data_agm073029969
_cell_length_a     6.60623
_cell_length_b     6.60623
_cell_length_c     6.60623
_cell_angle_alpha  88.97801
_cell_angle_beta   88.97801
_cell_angle_gamma  88.97801
_cell_volume       288.17552
_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 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.21459 0.41675 0.56874 1.00000
  Mo2 Mo 0.78541 0.58325 0.43126 1.00000
  Mo3 Mo 0.41675 0.56874 0.21459 1.00000
  Mo4 Mo 0.58325 0.43126 0.78541 1.00000
  Mo5 Mo 0.56874 0.21459 0.41675 1.00000
  Mo6 Mo 0.43126 0.78541 0.58325 1.00000
  H1 H 0.44571 0.44571 0.44571 1.00000
  H2 H 0.55429 0.55429 0.55429 1.00000
  S1 S 0.87194 0.25228 0.62845 1.00000
  S2 S 0.12806 0.74772 0.37155 1.00000
  S3 S 0.25228 0.62845 0.87194 1.00000
  S4 S 0.74772 0.37155 0.12806 1.00000
  S5 S 0.62845 0.87194 0.25228 1.00000
  S6 S 0.37155 0.12806 0.74772 1.00000
  S7 S 0.24416 0.24416 0.24416 1.00000
  S8 S 0.75584 0.75584 0.75584 1.00000
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