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Ac3(Mg2Ag)2

Alexandria ALEX

Alex-ID: agm005608196 · Space group: C2/m (#12)

Basic Information

Formula
Ac3(Mg2Ag)2
Alex-ID
agm005608196
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
265.61
ų
Cell a
5.1815
Å
Cell b
6.4829
Å
Cell c
9.1246
Å
α angle
74.91
°
β angle
73.51
°
γ angle
66.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3(Mg2Ag)2
Ac
3.00 · 33.3%
Mg
4.00 · 44.4%
Ag
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0759
eV/atom
Formation energy
-0.1402
eV/atom
Corrected total energy
-25.6682
eV
Raw total energy
-25.6682
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3561
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_664_spg12

Decomposition

AcMgAg AcMg2

Computed at

2023-06-27 10:24:47.524115

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: agm005608196).

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 agm005608196
data_agm005608196
_cell_length_a     5.18150
_cell_length_b     6.48294
_cell_length_c     9.12457
_cell_angle_alpha  74.90617
_cell_angle_beta   73.50505
_cell_angle_gamma  66.44524
_cell_volume       265.61370
_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 0.32106 0.70876 0.64912 1.00000
  Ac2 Ac 0.00000 0.00000 0.00000 1.00000
  Ac3 Ac 0.67894 0.29124 0.35088 1.00000
  Mg1 Mg 0.28440 0.37750 0.05370 1.00000
  Mg2 Mg 0.71560 0.62250 0.94630 1.00000
  Mg3 Mg 0.02500 0.30981 0.64019 1.00000
  Mg4 Mg 0.97500 0.69019 0.35981 1.00000
  Ag1 Ag 0.41424 0.91274 0.25878 1.00000
  Ag2 Ag 0.58576 0.08726 0.74122 1.00000
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