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Mg2Mo2Cl

Alexandria ALEX

Alex-ID: agm002931964 · Space group: I4/mmm (#139)

Basic Information

Formula
Mg2Mo2Cl
Alex-ID
agm002931964
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
107.48
ų
Cell a
3.5729
Å
Cell b
3.5729
Å
Cell c
8.7902
Å
α angle
78.27
°
β angle
78.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Mo2Cl
Mo
2.00 · 40.0%
Mg
2.00 · 40.0%
Cl
1.00 · 20.0%

Energy & Stability

Energy above hull
0.7053
eV/atom
Formation energy
0.0290
eV/atom
Corrected total energy
-25.9603
eV
Raw total energy
-25.9603
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2133
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

Mg Mo MgCl2

Computed at

2016-12-03 07:12:10

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: agm002931964).

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 agm002931964
data_agm002931964
_cell_length_a     3.57291
_cell_length_b     3.57291
_cell_length_c     8.79018
_cell_angle_alpha  78.27390
_cell_angle_beta   78.27390
_cell_angle_gamma  90.00000
_cell_volume       107.47829
_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 0.75000 0.25000 0.50000 1.00000
  Mo2 Mo 0.25000 0.75000 0.50000 1.00000
  Mg1 Mg 0.38646 0.38646 0.22707 1.00000
  Mg2 Mg 0.61354 0.61354 0.77293 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
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