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Ac2(Mg3Ag2)3

Alexandria ALEX

Alex-ID: agm005656158 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
Ac2(Mg3Ag2)3
Alex-ID
agm005656158
Elements
3
Sites
17
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
434.46
ų
Cell a
6.0460
Å
Cell b
6.0460
Å
Cell c
13.7239
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2(Mg3Ag2)3
Ac
2.00 · 11.8%
Mg
9.00 · 52.9%
Ag
6.00 · 35.3%

Energy & Stability

Energy above hull
0.1361
eV/atom
Formation energy
-0.1055
eV/atom
Corrected total energy
-41.4690
eV
Raw total energy
-41.4690
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0345
eV
DOS at Fermi level
8.1774
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B6C9_22_spg191

Decomposition

AcMg3Ag2 Mg2Ag MgAg

Computed at

2023-06-18 20:00:03.271434

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: agm005656158).

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 agm005656158
data_agm005656158
_cell_length_a     6.04603
_cell_length_b     6.04603
_cell_length_c     13.72388
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       434.45907
_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 0.00000 0.65952 1.00000
  Ac2 Ac 0.00000 0.00000 0.34048 1.00000
  Mg1 Mg 0.50000 0.00000 0.83830 1.00000
  Mg2 Mg 0.00000 0.50000 0.83830 1.00000
  Mg3 Mg 0.50000 0.50000 0.83830 1.00000
  Mg4 Mg 0.50000 0.00000 0.16170 1.00000
  Mg5 Mg 0.00000 0.50000 0.16170 1.00000
  Mg6 Mg 0.50000 0.50000 0.16170 1.00000
  Mg7 Mg 0.50000 0.00000 0.50000 1.00000
  Mg8 Mg 0.00000 0.50000 0.50000 1.00000
  Mg9 Mg 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.33333 0.66667 0.00000 1.00000
  Ag2 Ag 0.66667 0.33333 0.00000 1.00000
  Ag3 Ag 0.33333 0.66667 0.67114 1.00000
  Ag4 Ag 0.66667 0.33333 0.67114 1.00000
  Ag5 Ag 0.66667 0.33333 0.32886 1.00000
  Ag6 Ag 0.33333 0.66667 0.32886 1.00000
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