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Ac2MgSi3

Alexandria ALEX

Alex-ID: agm017358510 · Space group: Pmm2 (#25)

Basic Information

Formula
Ac2MgSi3
Alex-ID
agm017358510
Elements
3
Sites
6
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
152.90
ų
Cell a
4.4467
Å
Cell b
4.6095
Å
Cell c
7.4599
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2MgSi3
Ac
2.00 · 33.3%
Mg
1.00 · 16.7%
Si
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0304
eV/atom
Formation energy
-0.4975
eV/atom
Corrected total energy
-29.0656
eV
Raw total energy
-29.0656
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0177
eV
DOS at Fermi level
3.3975
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_50_spg38

Decomposition

Ac2MgSi2 Ac3Si5 Ac(MgSi)2

Computed at

2025-04-13 16:41:13

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: agm017358510).

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 agm017358510
data_agm017358510
_cell_length_a     4.44667
_cell_length_b     4.60949
_cell_length_c     7.45992
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       152.90499
_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 0.01225 1.00000
  Ac2 Ac 0.00000 0.00000 0.48317 1.00000
  Mg1 Mg 0.50000 0.50000 0.66939 1.00000
  Si1 Si 0.00000 0.50000 0.16997 1.00000
  Si2 Si 0.00000 0.50000 0.84908 1.00000
  Si3 Si 0.50000 0.50000 0.31615 1.00000
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