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Mn(GaCl2)6

Alexandria ALEX

Alex-ID: agm006111568 · Space group: R-3m (#166)

Basic Information

Formula
Mn(GaCl2)6
Alex-ID
agm006111568
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
566.81
ų
Cell a
13.0328
Å
Cell b
13.0327
Å
Cell c
13.0328
Å
α angle
32.45
°
β angle
32.45
°
γ angle
32.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(GaCl2)6
Mn
1.00 · 5.3%
Ga
6.00 · 31.6%
Cl
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1756
eV/atom
Formation energy
-1.1840
eV/atom
Corrected total energy
-64.8885
eV
Raw total energy
-64.8885
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0290
eV
DOS at Fermi level
4.8389
Total magnetisation
3.9755
μB

Additional Information

Prototype ID

AB6C12_194_spg166

Decomposition

GaCl2 MnGa4 MnCl2

Computed at

2023-09-04 06:09:04.094980

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: agm006111568).

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 agm006111568
data_agm006111568
_cell_length_a     13.03278
_cell_length_b     13.03275
_cell_length_c     13.03281
_cell_angle_alpha  32.45488
_cell_angle_beta   32.45489
_cell_angle_gamma  32.45489
_cell_volume       566.80964
_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
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.09690 0.09757 0.50976 1.00000
  Ga2 Ga 0.90243 0.49024 0.90310 1.00000
  Ga3 Ga 0.49024 0.90310 0.90243 1.00000
  Ga4 Ga 0.90310 0.90243 0.49024 1.00000
  Ga5 Ga 0.09757 0.50976 0.09690 1.00000
  Ga6 Ga 0.50976 0.09690 0.09757 1.00000
  Cl1 Cl 0.28223 0.28287 0.79322 1.00000
  Cl2 Cl 0.28287 0.79322 0.28223 1.00000
  Cl3 Cl 0.79322 0.28223 0.28287 1.00000
  Cl4 Cl 0.71777 0.71713 0.20678 1.00000
  Cl5 Cl 0.71713 0.20678 0.71777 1.00000
  Cl6 Cl 0.20678 0.71777 0.71713 1.00000
  Cl7 Cl 0.12718 0.12876 0.63328 1.00000
  Cl8 Cl 0.36672 0.87282 0.87124 1.00000
  Cl9 Cl 0.87124 0.36672 0.87282 1.00000
  Cl10 Cl 0.87282 0.87124 0.36672 1.00000
  Cl11 Cl 0.63328 0.12718 0.12876 1.00000
  Cl12 Cl 0.12876 0.63328 0.12718 1.00000
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