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Ac4MgZn2

Alexandria ALEX

Alex-ID: agm005992765 · Space group: R-3m (#166)

Basic Information

Formula
Ac4MgZn2
Alex-ID
agm005992765
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
240.53
ų
Cell a
5.5831
Å
Cell b
5.5831
Å
Cell c
9.4754
Å
α angle
72.87
°
β angle
72.87
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4MgZn2
Ac
4.00 · 57.1%
Mg
1.00 · 14.3%
Zn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0934
eV/atom
Formation energy
-0.0729
eV/atom
Corrected total energy
-21.0949
eV
Raw total energy
-21.0949
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
9.2293
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB2C4_1633_spg166

Decomposition

AcMgZn Ac4Zn AcZn

Computed at

2023-10-13 19:43:04

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: agm005992765).

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 agm005992765
data_agm005992765
_cell_length_a     5.58310
_cell_length_b     5.58310
_cell_length_c     9.47544
_cell_angle_alpha  72.86591
_cell_angle_beta   72.86591
_cell_angle_gamma  60.00001
_cell_volume       240.53243
_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 0.86989 0.86989 0.39034 1.00000
  Ac2 Ac 0.13011 0.13011 0.60966 1.00000
  Ac3 Ac 0.61784 0.61784 0.14648 1.00000
  Ac4 Ac 0.38216 0.38216 0.85352 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.74469 0.74469 0.76592 1.00000
  Zn2 Zn 0.25531 0.25531 0.23408 1.00000
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