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MgCd2H7

Alexandria ALEX

Alex-ID: agm006197319 · Space group: P1 (#1)

Basic Information

Formula
MgCd2H7
Alex-ID
agm006197319
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
127.58
ų
Cell a
5.5322
Å
Cell b
7.5513
Å
Cell c
3.8091
Å
α angle
121.09
°
β angle
69.63
°
γ angle
102.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgCd2H7
H
7.00 · 70.0%
Mg
1.00 · 10.0%
Cd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1980
eV/atom
Formation energy
0.0736
eV/atom
Corrected total energy
-25.3839
eV
Raw total energy
-25.3839
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6402
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_1495_spg1

Decomposition

MgH6 CdH4 Cd

Computed at

2024-02-01 09:57:43

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: agm006197319).

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 agm006197319
data_agm006197319
_cell_length_a     5.53216
_cell_length_b     7.55134
_cell_length_c     3.80906
_cell_angle_alpha  121.08780
_cell_angle_beta   69.63465
_cell_angle_gamma  102.79797
_cell_volume       127.57915
_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 0.99272 0.86172 0.38620 1.00000
  H2 H 0.97877 0.84718 0.57400 1.00000
  H3 H 0.20194 0.47882 0.95315 1.00000
  H4 H 0.14240 0.15316 0.21598 1.00000
  H5 H 0.48852 0.93190 0.30231 1.00000
  H6 H 0.71648 0.22223 0.96684 1.00000
  H7 H 0.81169 0.56050 0.80230 1.00000
  Mg1 Mg 0.96625 0.34808 0.26285 1.00000
  Cd1 Cd 0.45018 0.01490 0.91673 1.00000
  Cd2 Cd 0.48345 0.63889 0.08782 1.00000
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