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MgZn(CdH4)2

Alexandria ALEX

Alex-ID: agm007235680 · Space group: P1 (#1)

Basic Information

Formula
MgZn(CdH4)2
Alex-ID
agm007235680
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
155.10
ų
Cell a
5.1202
Å
Cell b
5.7760
Å
Cell c
5.7794
Å
α angle
106.11
°
β angle
109.17
°
γ angle
84.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgZn(CdH4)2
Mg
1.00 · 8.3%
Zn
1.00 · 8.3%
Cd
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1726
eV/atom
Formation energy
0.0631
eV/atom
Corrected total energy
-29.8808
eV
Raw total energy
-29.8808
eV

Electronic Structure

Indirect band gap
2.7758
eV
Direct band gap
3.0596
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1035_spg1

Decomposition

MgH6 Cd Zn CdH4

Computed at

2024-01-28 15:26:35.220466

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: agm007235680).

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 agm007235680
data_agm007235680
_cell_length_a     5.12021
_cell_length_b     5.77595
_cell_length_c     5.77935
_cell_angle_alpha  106.11023
_cell_angle_beta   109.16785
_cell_angle_gamma  84.96392
_cell_volume       155.10262
_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 0.53929 0.32417 0.10967 1.00000
  Zn1 Zn 0.97731 0.83650 0.85388 1.00000
  Cd1 Cd 0.08804 0.67425 0.33120 1.00000
  Cd2 Cd 0.92132 0.28339 0.66464 1.00000
  H1 H 0.28322 0.39673 0.29296 1.00000
  H2 H 0.19065 0.83395 0.68289 1.00000
  H3 H 0.18238 0.87444 0.15390 1.00000
  H4 H 0.76155 0.60169 0.73339 1.00000
  H5 H 0.75210 0.14066 0.33025 1.00000
  H6 H 0.79185 0.10292 0.85576 1.00000
  H7 H 0.71404 0.61916 0.20745 1.00000
  H8 H 0.29826 0.31214 0.78401 1.00000
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