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MoSe3Cl5

Alexandria ALEX

Alex-ID: agm072541508 · Space group: P1 (#1)

Basic Information

Formula
MoSe3Cl5
Alex-ID
agm072541508
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
261.79
ų
Cell a
3.3016
Å
Cell b
7.4418
Å
Cell c
11.9967
Å
α angle
89.42
°
β angle
82.28
°
γ angle
115.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MoSe3Cl5
Mo
1.00 · 11.1%
Se
3.00 · 33.3%
Cl
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0957
eV/atom
Formation energy
-0.7645
eV/atom
Corrected total energy
-34.4526
eV
Raw total energy
-34.4526
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
5.6358
Total magnetisation
1.2464
μB

Additional Information

Prototype ID

AB3C5_1346_spg8

Decomposition

MoCl5 Se

Computed at

2024-09-24 02:30:44.732334

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: agm072541508).

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 agm072541508
data_agm072541508
_cell_length_a     3.30156
_cell_length_b     7.44178
_cell_length_c     11.99669
_cell_angle_alpha  89.41507
_cell_angle_beta   82.27916
_cell_angle_gamma  115.97412
_cell_volume       261.78780
_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 0.07894 0.08912 0.00098 1.00000
  Se1 Se 0.58096 0.34711 0.55364 1.00000
  Se2 Se 0.31349 0.03541 0.46970 1.00000
  Se3 Se 0.71764 0.38839 0.35719 1.00000
  Cl1 Cl 0.97822 0.76701 0.61220 1.00000
  Cl2 Cl 0.80235 0.89297 0.17096 1.00000
  Cl3 Cl 0.36372 0.29530 0.83402 1.00000
  Cl4 Cl 0.76477 0.31566 0.07832 1.00000
  Cl5 Cl 0.39989 0.86903 0.92298 1.00000
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