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AcMg2ZnCd2

Alexandria ALEX

Alex-ID: agm004757828 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
AcMg2ZnCd2
Alex-ID
agm004757828
Elements
4
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
173.71
ų
Cell a
5.3676
Å
Cell b
5.3676
Å
Cell c
7.1246
Å
α angle
112.13
°
β angle
112.13
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcMg2ZnCd2
Ac
1.00 · 16.7%
Mg
2.00 · 33.3%
Zn
1.00 · 16.7%
Cd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3448
eV/atom
Formation energy
0.1046
eV/atom
Corrected total energy
-9.7954
eV
Raw total energy
-9.7953
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2348
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_192_spg139

Decomposition

Ac2(Mg3Cd)3 Ac(Mg2Cd)4 Ac3Mg3Cd8 AcMgZn4

Computed at

2022-07-11 09:07:56.481525

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: agm004757828).

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 agm004757828
data_agm004757828
_cell_length_a     5.36759
_cell_length_b     5.36759
_cell_length_c     7.12458
_cell_angle_alpha  112.12911
_cell_angle_beta   112.12911
_cell_angle_gamma  90.00000
_cell_volume       173.71447
_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
  Ac1 Ac 0.50000 0.50000 0.00000 1.00000
  Mg1 Mg 0.25000 0.75000 0.50000 1.00000
  Mg2 Mg 0.75000 0.25000 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.79149 0.79149 0.58297 1.00000
  Cd2 Cd 0.20851 0.20851 0.41703 1.00000
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