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MoAsCl3

Alexandria ALEX

Alex-ID: agm005880720 · Space group: P2_1/m (#11)

Basic Information

Formula
MoAsCl3
Alex-ID
agm005880720
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
292.10
ų
Cell a
5.0644
Å
Cell b
7.4425
Å
Cell c
8.7232
Å
α angle
90.00
°
β angle
117.33
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MoAsCl3
Mo
2.00 · 20.0%
As
2.00 · 20.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.3569
eV/atom
Formation energy
-0.7551
eV/atom
Corrected total energy
-46.0349
eV
Raw total energy
-46.0349
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0275
eV
DOS at Fermi level
2.1530
Total magnetisation
3.8529
μB

Additional Information

Prototype ID

ABC3_1179_spg11

Decomposition

AsCl3 As MoCl2

Computed at

2023-07-03 07:03:52.175827

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: agm005880720).

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 agm005880720
data_agm005880720
_cell_length_a     5.06442
_cell_length_b     7.44247
_cell_length_c     8.72321
_cell_angle_alpha  90.00073
_cell_angle_beta   117.32535
_cell_angle_gamma  90.00077
_cell_volume       292.10474
_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 0.02629 0.44762 0.79149 1.00000
  Mo2 Mo 0.00803 0.94762 0.76910 1.00000
  As1 As 0.46300 0.94761 0.71193 1.00000
  As2 As 0.57131 0.44762 0.84866 1.00000
  Cl1 Cl 0.79645 0.44762 0.13328 1.00000
  Cl2 Cl 0.23787 0.94761 0.42731 1.00000
  Cl3 Cl 0.85152 0.21875 0.57074 1.00000
  Cl4 Cl 0.85150 0.67647 0.57074 1.00000
  Cl5 Cl 0.18281 0.71876 0.98984 1.00000
  Cl6 Cl 0.18280 0.17648 0.98985 1.00000
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