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Be(Mo3S4)2

Alexandria ALEX

Alex-ID: agm072908017 · Space group: R-3 (#148)

Basic Information

Formula
Be(Mo3S4)2
Alex-ID
agm072908017
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
272.16
ų
Cell a
6.5168
Å
Cell b
6.5168
Å
Cell c
6.5168
Å
α angle
95.82
°
β angle
95.82
°
γ angle
95.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be(Mo3S4)2
Be
1.00 · 6.7%
Mo
6.00 · 40.0%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1184
eV/atom
Formation energy
-0.9899
eV/atom
Corrected total energy
-116.5817
eV
Raw total energy
-111.2740
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3086
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_3_spg148

Decomposition

MoS2 Mo BeS

Computed at

2024-10-05 10:49:32.548173

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: agm072908017).

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 agm072908017
data_agm072908017
_cell_length_a     6.51675
_cell_length_b     6.51675
_cell_length_c     6.51675
_cell_angle_alpha  95.81943
_cell_angle_beta   95.81943
_cell_angle_gamma  95.81943
_cell_volume       272.15920
_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
  Be1 Be 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.59491 0.45877 0.78464 1.00000
  Mo2 Mo 0.45877 0.78464 0.59491 1.00000
  Mo3 Mo 0.78464 0.59491 0.45877 1.00000
  Mo4 Mo 0.40509 0.54123 0.21536 1.00000
  Mo5 Mo 0.54123 0.21536 0.40509 1.00000
  Mo6 Mo 0.21536 0.40509 0.54123 1.00000
  S1 S 0.80439 0.80439 0.80439 1.00000
  S2 S 0.19561 0.19561 0.19561 1.00000
  S3 S 0.62758 0.86385 0.28292 1.00000
  S4 S 0.86385 0.28292 0.62758 1.00000
  S5 S 0.28292 0.62758 0.86385 1.00000
  S6 S 0.37242 0.13615 0.71708 1.00000
  S7 S 0.13615 0.71708 0.37242 1.00000
  S8 S 0.71708 0.37242 0.13615 1.00000
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