Navigation

HEAS Data Platform · Materials Science Database

MgCu2F6

Alexandria ALEX

Alex-ID: agm005649159 · Space group: Pnnm (#58)

Basic Information

Formula
MgCu2F6
Alex-ID
agm005649159
Elements
3
Sites
18
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
222.65
ų
Cell a
4.6600
Å
Cell b
5.6411
Å
Cell c
8.4696
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgCu2F6
Mg
2.00 · 11.1%
Cu
4.00 · 22.2%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0429
eV/atom
Formation energy
-2.4384
eV/atom
Corrected total energy
-80.7659
eV
Raw total energy
-80.7659
eV

Electronic Structure

Indirect band gap
0.2530
eV
Direct band gap
0.2530
eV
DOS at Fermi level
0.2615
Total magnetisation
4.0019
μB

Additional Information

Prototype ID

AB2C6_641_spg14

Decomposition

CuF2 MgF2

Computed at

2023-07-12 08:57:39.968612

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: agm005649159).

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 agm005649159
data_agm005649159
_cell_length_a     4.65998
_cell_length_b     5.64111
_cell_length_c     8.46965
_cell_angle_alpha  90.00422
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       222.64566
_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 0.50000 0.50000 0.00000 1.00000
  Mg2 Mg 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.50033 0.00004 0.18140 1.00000
  Cu2 Cu 0.00033 0.49996 0.31860 1.00000
  Cu3 Cu 0.99967 0.50004 0.68140 1.00000
  Cu4 Cu 0.49967 0.99996 0.81860 1.00000
  F1 F 0.24966 0.14174 0.66713 1.00000
  F2 F 0.25082 0.14168 0.33327 1.00000
  F3 F 0.31405 0.16917 0.00016 1.00000
  F4 F 0.81405 0.33083 0.49984 1.00000
  F5 F 0.75082 0.35832 0.16673 1.00000
  F6 F 0.74966 0.35826 0.83287 1.00000
  F7 F 0.75034 0.85826 0.33287 1.00000
  F8 F 0.74918 0.85832 0.66673 1.00000
  F9 F 0.68595 0.83083 0.99984 1.00000
  F10 F 0.18595 0.66917 0.50016 1.00000
  F11 F 0.24918 0.64168 0.83327 1.00000
  F12 F 0.25034 0.64174 0.16713 1.00000
Get direct link