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Mg2ZrCdH8

Alexandria ALEX

Alex-ID: agm007444557 · Space group: P-1 (#2)

Basic Information

Formula
Mg2ZrCdH8
Alex-ID
agm007444557
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
122.01
ų
Cell a
3.8530
Å
Cell b
5.6326
Å
Cell c
6.0665
Å
α angle
93.56
°
β angle
74.85
°
γ angle
106.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2ZrCdH8
Mg
2.00 · 16.7%
Zr
1.00 · 8.3%
Cd
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1990
eV/atom
Formation energy
-0.1210
eV/atom
Corrected total energy
-40.0314
eV
Raw total energy
-40.0314
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.5769
eV
DOS at Fermi level
1.2525
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_131_spg2

Decomposition

MgZrH6 MgH2 Cd

Computed at

2025-05-27 07:50:37

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: agm007444557).

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 agm007444557
data_agm007444557
_cell_length_a     3.85295
_cell_length_b     5.63265
_cell_length_c     6.06651
_cell_angle_alpha  93.56141
_cell_angle_beta   74.85113
_cell_angle_gamma  106.22666
_cell_volume       122.01124
_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
  Mg1 Mg 0.63879 0.40545 0.17828 1.00000
  Mg2 Mg 0.36122 0.59455 0.82172 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  H1 H 0.38595 0.83202 0.07586 1.00000
  H2 H 0.70933 0.12550 0.31688 1.00000
  H3 H 0.76575 0.72536 0.29747 1.00000
  H4 H 0.61405 0.16798 0.92414 1.00000
  H5 H 0.23425 0.27464 0.70253 1.00000
  H6 H 0.29067 0.87450 0.68312 1.00000
  H7 H 0.82739 0.62655 0.90421 1.00000
  H8 H 0.17261 0.37345 0.09579 1.00000
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