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Ac2(Zn2Cd)3

Alexandria ALEX

Alex-ID: agm005607355 · Space group: Cmmm (#65)

Basic Information

Formula
Ac2(Zn2Cd)3
Alex-ID
agm005607355
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
259.06
ų
Cell a
4.2743
Å
Cell b
7.8281
Å
Cell c
7.8281
Å
α angle
98.49
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2(Zn2Cd)3
Ac
2.00 · 18.2%
Zn
6.00 · 54.5%
Cd
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0904
eV/atom
Formation energy
-0.1836
eV/atom
Corrected total energy
-20.6769
eV
Raw total energy
-20.6769
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0164
eV
DOS at Fermi level
5.8387
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_219_spg65

Decomposition

Ac2Zn17 Ac3Cd11 AcZn4

Computed at

2023-06-13 03:18:18.527919

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: agm005607355).

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 agm005607355
data_agm005607355
_cell_length_a     4.27432
_cell_length_b     7.82809
_cell_length_c     7.82809
_cell_angle_alpha  98.48655
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       259.05819
_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 0.00000 0.28539 0.71461 1.00000
  Ac2 Ac 0.00000 0.71461 0.28539 1.00000
  Zn1 Zn 0.50000 0.38465 0.38465 1.00000
  Zn2 Zn 0.50000 0.61535 0.61535 1.00000
  Zn3 Zn 0.50000 0.05967 0.36635 1.00000
  Zn4 Zn 0.50000 0.94033 0.63365 1.00000
  Zn5 Zn 0.50000 0.36635 0.05967 1.00000
  Zn6 Zn 0.50000 0.63365 0.94033 1.00000
  Cd1 Cd 0.00000 0.20878 0.20878 1.00000
  Cd2 Cd 0.00000 0.79122 0.79122 1.00000
  Cd3 Cd 0.50000 0.00000 0.00000 1.00000
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