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MnAl2CdH6

Alexandria ALEX

Alex-ID: agm007459019 · Space group: C2/c (#15)

Basic Information

Formula
MnAl2CdH6
Alex-ID
agm007459019
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
188.16
ų
Cell a
7.0886
Å
Cell b
7.0886
Å
Cell c
4.0983
Å
α angle
100.78
°
β angle
100.78
°
γ angle
105.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnAl2CdH6
Mn
2.00 · 10.0%
Al
4.00 · 20.0%
Cd
2.00 · 10.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2236
eV/atom
Formation energy
0.0474
eV/atom
Corrected total energy
-73.0980
eV
Raw total energy
-73.0980
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0905
eV
DOS at Fermi level
5.8267
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1264_spg15

Decomposition

MnAl MnAl2H7 Mn4Al11 Cd

Computed at

2024-02-09 13:38:36

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: agm007459019).

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 agm007459019
data_agm007459019
_cell_length_a     7.08858
_cell_length_b     7.08858
_cell_length_c     4.09830
_cell_angle_alpha  100.77839
_cell_angle_beta   100.77839
_cell_angle_gamma  105.99297
_cell_volume       188.16184
_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 0.82873 0.17127 0.25000 1.00000
  Mn2 Mn 0.17127 0.82873 0.75000 1.00000
  Al1 Al 0.72193 0.95118 0.65332 1.00000
  Al2 Al 0.04882 0.27807 0.84668 1.00000
  Al3 Al 0.27807 0.04882 0.34668 1.00000
  Al4 Al 0.95118 0.72193 0.15332 1.00000
  Cd1 Cd 0.40697 0.59303 0.25000 1.00000
  Cd2 Cd 0.59303 0.40697 0.75000 1.00000
  H1 H 0.15032 0.63808 0.44708 1.00000
  H2 H 0.36192 0.84968 0.05292 1.00000
  H3 H 0.84968 0.36192 0.55292 1.00000
  H4 H 0.63808 0.15032 0.94708 1.00000
  H5 H 0.80021 0.93151 0.10865 1.00000
  H6 H 0.06849 0.19979 0.39135 1.00000
  H7 H 0.19979 0.06849 0.89135 1.00000
  H8 H 0.93151 0.80021 0.60865 1.00000
  H9 H 0.92497 0.38296 0.16163 1.00000
  H10 H 0.61704 0.07503 0.33837 1.00000
  H11 H 0.07503 0.61704 0.83837 1.00000
  H12 H 0.38296 0.92497 0.66163 1.00000
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