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HEAS Data Platform · Materials Science Database

Mg2Cd3Ni

Alexandria ALEX

Alex-ID: agm005809660 · Space group: Pmm2 (#25)

Basic Information

Formula
Mg2Cd3Ni
Alex-ID
agm005809660
Elements
3
Sites
6
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
119.06
ų
Cell a
3.0473
Å
Cell b
4.6547
Å
Cell c
8.3935
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Cd3Ni
Mg
2.00 · 33.3%
Cd
3.00 · 50.0%
Ni
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0895
eV/atom
Formation energy
-0.0256
eV/atom
Corrected total energy
-11.8972
eV
Raw total energy
-11.8972
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
2.0033
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_864_spg25

Decomposition

MgCd3 MgCd MgNi2

Computed at

2023-08-22 13:16:33.753860

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: agm005809660).

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 agm005809660
data_agm005809660
_cell_length_a     3.04734
_cell_length_b     4.65467
_cell_length_c     8.39351
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       119.05644
_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 0.00000 0.50000 0.04472 1.00000
  Mg2 Mg 0.00000 0.00000 0.47299 1.00000
  Cd1 Cd 0.50000 0.00000 0.83604 1.00000
  Cd2 Cd 0.50000 0.00000 0.17775 1.00000
  Cd3 Cd 0.50000 0.50000 0.64028 1.00000
  Ni1 Ni 0.50000 0.50000 0.32822 1.00000
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