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MgCuF3

Alexandria ALEX

Alex-ID: agm002147754 · Space group: R32 (#155)

Basic Information

Formula
MgCuF3
Alex-ID
agm002147754
Elements
3
Sites
5
Space group
R32 (#155)
Crystal system
trigonal
Volume
59.26
ų
Cell a
3.9320
Å
Cell b
3.9301
Å
Cell c
3.9315
Å
α angle
82.62
°
β angle
97.79
°
γ angle
97.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgCuF3
Mg
1.00 · 20.0%
Cu
1.00 · 20.0%
F
3.00 · 60.0%

Energy & Stability

Energy above hull
0.2392
eV/atom
Formation energy
-2.6140
eV/atom
Corrected total energy
-23.0862
eV
Raw total energy
-23.0862
eV

Electronic Structure

Indirect band gap
0.4896
eV
Direct band gap
0.6796
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_724_spg155

Decomposition

Cu7F12 Cu MgF2

Computed at

2018-05-23 23:30:42

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: agm002147754).

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 agm002147754
data_agm002147754
_cell_length_a     3.93205
_cell_length_b     3.93011
_cell_length_c     3.93149
_cell_angle_alpha  82.62384
_cell_angle_beta   97.79075
_cell_angle_gamma  97.78900
_cell_volume       59.26295
_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 0.49799 0.48827 0.49999 1.00000
  Cu1 Cu 0.99842 0.98405 0.00241 1.00000
  F1 F 0.39487 0.38823 0.99860 1.00000
  F2 F 0.60079 0.98969 0.60016 1.00000
  F3 F 0.99794 0.58975 0.39879 1.00000
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