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AcPuMgSi2

Alexandria ALEX

Alex-ID: agm005019516 · Space group: I-4m2 (#119)

Alexandria Database API

Basic Information

Formula
AcPuMgSi2
Alex-ID
agm005019516
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
123.34
ų
Cell a
4.5886
Å
Cell b
4.5886
Å
Cell c
6.6966
Å
α angle
110.04
°
β angle
110.04
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPuMgSi2
Ac
1.00 · 20.0%
Pu
1.00 · 20.0%
Mg
1.00 · 20.0%
Si
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1061
eV/atom
Formation energy
-0.3566
eV/atom
Corrected total energy
-32.6639
eV
Raw total energy
-32.6639
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
11.0799
Total magnetisation
5.5716
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

Ac2MgSi2 Pu4MgSi3 Ac(MgSi)2 Pu3Si4

Computed at

2022-07-04 14:32:28.735617

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: agm005019516).

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 agm005019516
data_agm005019516
_cell_length_a     4.58860
_cell_length_b     4.58860
_cell_length_c     6.69659
_cell_angle_alpha  110.03581
_cell_angle_beta   110.03581
_cell_angle_gamma  90.00000
_cell_volume       123.34265
_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 0.00000 1.00000
  Pu1 Pu 0.75000 0.25000 0.50000 1.00000
  Mg1 Mg 0.25000 0.75000 0.50000 1.00000
  Si1 Si 0.60401 0.60401 0.20801 1.00000
  Si2 Si 0.39599 0.39599 0.79199 1.00000
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