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MgCd2F6

Alexandria ALEX

Alex-ID: agm097364808 · Space group: Pm (#6)

Basic Information

Formula
MgCd2F6
Alex-ID
agm097364808
Elements
3
Sites
9
Space group
Pm (#6)
Crystal system
monoclinic
Volume
126.80
ų
Cell a
3.3721
Å
Cell b
4.4692
Å
Cell c
8.4168
Å
α angle
91.44
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgCd2F6
Mg
1.00 · 11.1%
Cd
2.00 · 22.2%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1053
eV/atom
Formation energy
-2.8441
eV/atom
Corrected total energy
-37.5617
eV
Raw total energy
-37.5617
eV

Electronic Structure

Indirect band gap
3.1583
eV
Direct band gap
3.1898
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1686_spg25

Decomposition

CdF2 MgF2

Computed at

2025-04-06 22:06:40

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: agm097364808).

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 agm097364808
data_agm097364808
_cell_length_a     3.37207
_cell_length_b     4.46916
_cell_length_c     8.41681
_cell_angle_alpha  91.43713
_cell_angle_beta   89.99995
_cell_angle_gamma  90.00151
_cell_volume       126.80423
_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
  Mg1 Mg 0.55546 0.66260 0.24798 1.00000
  Cd1 Cd 0.05551 0.16016 0.93175 1.00000
  Cd2 Cd 0.05555 0.79952 0.59315 1.00000
  F1 F 0.55550 0.38282 0.06133 1.00000
  F2 F 0.55554 0.94034 0.43797 1.00000
  F3 F 0.05548 0.85880 0.13542 1.00000
  F4 F 0.55565 0.86673 0.79722 1.00000
  F5 F 0.05547 0.49715 0.35463 1.00000
  F6 F 0.05584 0.33187 0.69054 1.00000
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