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Mn2CdH8

Alexandria ALEX

Alex-ID: agm006458206 · Space group: Immm (#71)

Basic Information

Formula
Mn2CdH8
Alex-ID
agm006458206
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
83.61
ų
Cell a
2.7483
Å
Cell b
5.0285
Å
Cell c
6.7019
Å
α angle
112.22
°
β angle
101.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2CdH8
H
8.00 · 72.7%
Mn
2.00 · 18.2%
Cd
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1500
eV/atom
Formation energy
0.0742
eV/atom
Corrected total energy
-44.3642
eV
Raw total energy
-44.3642
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
2.8372
Total magnetisation
4.5517
μB

Additional Information

Prototype ID

AB2C8_1740_spg12

Decomposition

CdH4 MnH2

Computed at

2023-12-26 16:43:49

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: agm006458206).

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 agm006458206
data_agm006458206
_cell_length_a     2.74826
_cell_length_b     5.02851
_cell_length_c     6.70191
_cell_angle_alpha  112.22229
_cell_angle_beta   101.83157
_cell_angle_gamma  90.00000
_cell_volume       83.60910
_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
  H1 H 0.69234 0.85913 0.38468 1.00000
  H2 H 0.30773 0.47542 0.61546 1.00000
  H3 H 0.14423 0.14320 0.28846 1.00000
  H4 H 0.03163 0.53136 0.06327 1.00000
  H5 H 0.85577 0.85680 0.71154 1.00000
  H6 H 0.69227 0.52458 0.38454 1.00000
  H7 H 0.30766 0.14087 0.61532 1.00000
  H8 H 0.96837 0.46864 0.93673 1.00000
  Mn1 Mn 0.26873 0.76884 0.53746 1.00000
  Mn2 Mn 0.73127 0.23116 0.46254 1.00000
  Cd1 Cd 0.50000 0.00000 0.00000 1.00000
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