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Ac2Mg12Ag7

Alexandria ALEX

Alex-ID: agm005665930 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Ac2Mg12Ag7
Alex-ID
agm005665930
Elements
3
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
484.09
ų
Cell a
4.4386
Å
Cell b
11.2221
Å
Cell c
11.2221
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Mg12Ag7
Ac
2.00 · 9.5%
Mg
12.00 · 57.1%
Ag
7.00 · 33.3%

Energy & Stability

Energy above hull
0.0181
eV/atom
Formation energy
-0.2095
eV/atom
Corrected total energy
-51.7103
eV
Raw total energy
-51.7103
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1732
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7C12_14_spg174

Decomposition

AcMg3Ag2 Mg2Ag

Computed at

2023-06-21 07:42:46.449151

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: agm005665930).

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 agm005665930
data_agm005665930
_cell_length_a     4.43862
_cell_length_b     11.22210
_cell_length_c     11.22210
_cell_angle_alpha  119.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       484.09124
_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 0.00000 0.00000 1.00000
  Ac2 Ac 0.00000 0.66667 0.33333 1.00000
  Mg1 Mg 0.50000 0.91022 0.62232 1.00000
  Mg2 Mg 0.50000 0.71210 0.08978 1.00000
  Mg3 Mg 0.50000 0.37768 0.28790 1.00000
  Mg4 Mg 0.50000 0.23878 0.79023 1.00000
  Mg5 Mg 0.50000 0.55145 0.76122 1.00000
  Mg6 Mg 0.50000 0.20977 0.44855 1.00000
  Mg7 Mg 0.00000 0.05306 0.54022 1.00000
  Mg8 Mg 0.00000 0.48716 0.94694 1.00000
  Mg9 Mg 0.00000 0.45978 0.51284 1.00000
  Mg10 Mg 0.00000 0.77283 0.71589 1.00000
  Mg11 Mg 0.00000 0.94306 0.22717 1.00000
  Mg12 Mg 0.00000 0.28411 0.05694 1.00000
  Ag1 Ag 0.00000 0.33333 0.66667 1.00000
  Ag2 Ag 0.00000 0.05754 0.79331 1.00000
  Ag3 Ag 0.00000 0.73577 0.94246 1.00000
  Ag4 Ag 0.00000 0.20669 0.26423 1.00000
  Ag5 Ag 0.50000 0.62976 0.54778 1.00000
  Ag6 Ag 0.50000 0.91801 0.37024 1.00000
  Ag7 Ag 0.50000 0.45222 0.08199 1.00000
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