Navigation

HEAS Data Platform · Materials Science Database

MnCdCu2F8

Alexandria ALEX

Alex-ID: agm064548563 · Space group: C2/m (#12)

Basic Information

Formula
MnCdCu2F8
Alex-ID
agm064548563
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
162.83
ų
Cell a
4.8381
Å
Cell b
4.8381
Å
Cell c
7.0181
Å
α angle
85.02
°
β angle
94.98
°
γ angle
93.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCdCu2F8
Mn
1.00 · 8.3%
Cd
1.00 · 8.3%
Cu
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0149
eV/atom
Formation energy
-2.2566
eV/atom
Corrected total energy
-56.8562
eV
Raw total energy
-55.1753
eV

Electronic Structure

Indirect band gap
0.3642
eV
Direct band gap
0.3907
eV
DOS at Fermi level
0.1336
Total magnetisation
7.0031
μB

Additional Information

Prototype ID

ABC2D8_198_spg10

Decomposition

CdCuF4 MnF2 CuF2

Computed at

2025-01-02 09:49:09

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: agm064548563).

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 agm064548563
data_agm064548563
_cell_length_a     4.83807
_cell_length_b     4.83807
_cell_length_c     7.01809
_cell_angle_alpha  85.02293
_cell_angle_beta   94.97707
_cell_angle_gamma  93.27522
_cell_volume       162.83171
_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
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.49853 0.50147 0.24295 1.00000
  Cu2 Cu 0.50147 0.49853 0.75705 1.00000
  F1 F 0.20574 0.20911 0.76049 1.00000
  F2 F 0.30469 0.69531 0.02621 1.00000
  F3 F 0.79089 0.79426 0.76049 1.00000
  F4 F 0.79426 0.79089 0.23951 1.00000
  F5 F 0.69531 0.30469 0.97379 1.00000
  F6 F 0.20911 0.20574 0.23951 1.00000
  F7 F 0.31661 0.68339 0.53271 1.00000
  F8 F 0.68339 0.31661 0.46729 1.00000
Get direct link