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MnCd4F10

Alexandria ALEX

Alex-ID: agm005995674 · Space group: R-3m (#166)

Basic Information

Formula
MnCd4F10
Alex-ID
agm005995674
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
201.50
ų
Cell a
3.8468
Å
Cell b
3.8468
Å
Cell c
15.8789
Å
α angle
83.04
°
β angle
83.04
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCd4F10
Mn
1.00 · 6.7%
Cd
4.00 · 26.7%
F
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0128
eV/atom
Formation energy
-2.5830
eV/atom
Corrected total energy
-65.8141
eV
Raw total energy
-64.1332
eV

Electronic Structure

Indirect band gap
1.9115
eV
Direct band gap
1.9115
eV
DOS at Fermi level
0.0000
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

AB4C10_8_spg166

Decomposition

CdF2 MnF2

Computed at

2023-08-08 03:48:26.272040

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: agm005995674).

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 agm005995674
data_agm005995674
_cell_length_a     3.84684
_cell_length_b     3.84684
_cell_length_c     15.87888
_cell_angle_alpha  83.04264
_cell_angle_beta   83.04264
_cell_angle_gamma  59.99999
_cell_volume       201.49670
_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 0.39805 0.39805 0.80586 1.00000
  Cd2 Cd 0.79934 0.79934 0.60197 1.00000
  Cd3 Cd 0.20066 0.20066 0.39803 1.00000
  Cd4 Cd 0.60195 0.60195 0.19414 1.00000
  F1 F 0.95278 0.95278 0.14167 1.00000
  F2 F 0.14980 0.14980 0.55061 1.00000
  F3 F 0.55112 0.55112 0.34663 1.00000
  F4 F 0.34803 0.34803 0.95590 1.00000
  F5 F 0.74848 0.74848 0.75457 1.00000
  F6 F 0.65197 0.65197 0.04410 1.00000
  F7 F 0.85020 0.85020 0.44939 1.00000
  F8 F 0.25152 0.25152 0.24543 1.00000
  F9 F 0.04722 0.04722 0.85833 1.00000
  F10 F 0.44888 0.44888 0.65337 1.00000
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