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MnCdH2F8

Alexandria ALEX

Alex-ID: agm004909451 · Space group: C2/m (#12)

Basic Information

Formula
MnCdH2F8
Alex-ID
agm004909451
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
158.16
ų
Cell a
5.0675
Å
Cell b
5.0738
Å
Cell c
6.5150
Å
α angle
87.56
°
β angle
87.10
°
γ angle
71.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCdH2F8
Mn
1.00 · 8.3%
Cd
1.00 · 8.3%
H
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0455
eV/atom
Formation energy
-2.2694
eV/atom
Corrected total energy
-55.1697
eV
Raw total energy
-53.4888
eV

Electronic Structure

Indirect band gap
2.7566
eV
Direct band gap
2.8613
eV
DOS at Fermi level
0.0000
Total magnetisation
2.9379
μB

Additional Information

Prototype ID

ABC2D8_293_spg12

Decomposition

MnCdF6 HF

Computed at

2023-01-01 22:27:44.559079

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: agm004909451).

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 agm004909451
data_agm004909451
_cell_length_a     5.06754
_cell_length_b     5.07383
_cell_length_c     6.51496
_cell_angle_alpha  87.55739
_cell_angle_beta   87.09579
_cell_angle_gamma  71.03995
_cell_volume       158.15918
_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
  H1 H 0.26633 0.26622 0.73304 1.00000
  H2 H 0.73367 0.73378 0.26696 1.00000
  F1 F 0.23169 0.80562 0.20519 1.00000
  F2 F 0.77805 0.77795 0.05460 1.00000
  F3 F 0.80499 0.23155 0.20751 1.00000
  F4 F 0.76831 0.19438 0.79482 1.00000
  F5 F 0.22195 0.22205 0.94540 1.00000
  F6 F 0.19501 0.76845 0.79249 1.00000
  F7 F 0.72930 0.73023 0.42268 1.00000
  F8 F 0.27070 0.26977 0.57732 1.00000
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