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Mn4CdF10

Alexandria ALEX

Alex-ID: agm006010551 · Space group: R-3m (#166)

Basic Information

Formula
Mn4CdF10
Alex-ID
agm006010551
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
185.89
ų
Cell a
3.7583
Å
Cell b
3.7583
Å
Cell c
15.3506
Å
α angle
82.97
°
β angle
82.97
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn4CdF10
Mn
4.00 · 26.7%
Cd
1.00 · 6.7%
F
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0428
eV/atom
Formation energy
-2.8437
eV/atom
Corrected total energy
-94.4631
eV
Raw total energy
-87.7396
eV

Electronic Structure

Indirect band gap
2.5410
eV
Direct band gap
2.5410
eV
DOS at Fermi level
0.0000
Total magnetisation
20.0000
μB

Additional Information

Prototype ID

AB4C10_8_spg166

Decomposition

CdF2 MnF2

Computed at

2023-08-08 03:48:35.453497

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: agm006010551).

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 agm006010551
data_agm006010551
_cell_length_a     3.75830
_cell_length_b     3.75830
_cell_length_c     15.35063
_cell_angle_alpha  82.96849
_cell_angle_beta   82.96849
_cell_angle_gamma  60.00000
_cell_volume       185.89008
_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 0.40233 0.40233 0.79301 1.00000
  Mn2 Mn 0.80080 0.80080 0.59759 1.00000
  Mn3 Mn 0.19920 0.19920 0.40241 1.00000
  Mn4 Mn 0.59767 0.59767 0.20699 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  F1 F 0.94698 0.94698 0.15906 1.00000
  F2 F 0.15049 0.15049 0.54853 1.00000
  F3 F 0.54853 0.54853 0.35441 1.00000
  F4 F 0.35225 0.35225 0.94324 1.00000
  F5 F 0.75218 0.75218 0.74347 1.00000
  F6 F 0.64775 0.64775 0.05676 1.00000
  F7 F 0.84951 0.84951 0.45147 1.00000
  F8 F 0.24782 0.24782 0.25653 1.00000
  F9 F 0.05302 0.05302 0.84094 1.00000
  F10 F 0.45147 0.45147 0.64559 1.00000
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