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Mo(Se3Cl4)2

Alexandria ALEX

Alex-ID: agm072525334 · Space group: P-1 (#2)

Basic Information

Formula
Mo(Se3Cl4)2
Alex-ID
agm072525334
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
599.75
ų
Cell a
8.5242
Å
Cell b
8.6237
Å
Cell c
11.5618
Å
α angle
79.47
°
β angle
124.71
°
γ angle
119.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo(Se3Cl4)2
Mo
1.00 · 6.7%
Se
6.00 · 40.0%
Cl
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0718
eV/atom
Formation energy
-0.6488
eV/atom
Corrected total energy
-51.5379
eV
Raw total energy
-51.5379
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0211
eV
DOS at Fermi level
7.3134
Total magnetisation
1.9594
μB

Additional Information

Prototype ID

AB6C8_1297_spg2

Decomposition

MoCl5 SeCl4 Se

Computed at

2024-10-05 21:45:46.445022

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: agm072525334).

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 agm072525334
data_agm072525334
_cell_length_a     8.52416
_cell_length_b     8.62369
_cell_length_c     11.56182
_cell_angle_alpha  79.46870
_cell_angle_beta   124.70699
_cell_angle_gamma  119.87405
_cell_volume       599.75463
_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
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.96860 0.57322 0.22381 1.00000
  Se2 Se 0.93096 0.28754 0.19848 1.00000
  Se3 Se 0.64529 0.29861 0.19180 1.00000
  Se4 Se 0.03140 0.42678 0.77619 1.00000
  Se5 Se 0.06904 0.71246 0.80152 1.00000
  Se6 Se 0.35471 0.70139 0.80820 1.00000
  Cl1 Cl 0.68593 0.04168 0.83969 1.00000
  Cl2 Cl 0.31407 0.95832 0.16031 1.00000
  Cl3 Cl 0.09025 0.06496 0.82963 1.00000
  Cl4 Cl 0.18773 0.66725 0.45531 1.00000
  Cl5 Cl 0.22541 0.31630 0.09755 1.00000
  Cl6 Cl 0.90975 0.93504 0.17037 1.00000
  Cl7 Cl 0.81227 0.33275 0.54469 1.00000
  Cl8 Cl 0.77459 0.68370 0.90245 1.00000
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