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Ac2Mg5Zn

Alexandria ALEX

Alex-ID: agm005993692 · Space group: Cmcm (#63)

Basic Information

Formula
Ac2Mg5Zn
Alex-ID
agm005993692
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
464.09
ų
Cell a
5.0890
Å
Cell b
9.3479
Å
Cell c
10.1385
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Mg5Zn
Ac
4.00 · 25.0%
Mg
10.00 · 62.5%
Zn
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0956
eV/atom
Formation energy
-0.0514
eV/atom
Corrected total energy
-35.7585
eV
Raw total energy
-35.7585
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
17.3893
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_146_spg63

Decomposition

Ac(MgZn)2 Ac2Mg17 AcMg2

Computed at

2023-08-28 14:18:34

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: agm005993692).

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 agm005993692
data_agm005993692
_cell_length_a     5.08898
_cell_length_b     9.34789
_cell_length_c     10.13854
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.79518
_cell_volume       464.09076
_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 0.80633 0.61267 0.75000 1.00000
  Ac2 Ac 0.19367 0.38733 0.25000 1.00000
  Ac3 Ac 0.00000 0.00000 0.00000 1.00000
  Ac4 Ac 0.00000 0.00000 0.50000 1.00000
  Mg1 Mg 0.18886 0.37772 0.89583 1.00000
  Mg2 Mg 0.81114 0.62228 0.10417 1.00000
  Mg3 Mg 0.18886 0.37772 0.60417 1.00000
  Mg4 Mg 0.81114 0.62228 0.39583 1.00000
  Mg5 Mg 0.35581 0.71163 0.96889 1.00000
  Mg6 Mg 0.64419 0.28837 0.03111 1.00000
  Mg7 Mg 0.35581 0.71163 0.53111 1.00000
  Mg8 Mg 0.64419 0.28837 0.46889 1.00000
  Mg9 Mg 0.59659 0.19318 0.75000 1.00000
  Mg10 Mg 0.40341 0.80682 0.25000 1.00000
  Zn1 Zn 0.44575 0.89150 0.75000 1.00000
  Zn2 Zn 0.55425 0.10850 0.25000 1.00000
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