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Na3AcSi3

Alexandria ALEX

Alex-ID: agm005950232 · Space group: P6_3/m (#176)

Basic Information

Formula
Na3AcSi3
Alex-ID
agm005950232
Elements
3
Sites
14
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
368.93
ų
Cell a
3.9654
Å
Cell b
10.3650
Å
Cell c
10.3646
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3AcSi3
Na
6.00 · 42.9%
Ac
2.00 · 14.3%
Si
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0256
eV/atom
Formation energy
-0.2189
eV/atom
Corrected total energy
-51.7337
eV
Raw total energy
-51.7337
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
4.0872
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C3_369_spg176

Decomposition

AcSi2 Na NaSi

Computed at

2023-08-06 08:39:07.781705

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: agm005950232).

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 agm005950232
data_agm005950232
_cell_length_a     3.96544
_cell_length_b     10.36496
_cell_length_c     10.36460
_cell_angle_alpha  119.99961
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       368.93010
_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
  Na1 Na 0.75000 0.78812 0.08552 1.00000
  Na2 Na 0.75000 0.29760 0.21206 1.00000
  Na3 Na 0.75000 0.91443 0.70245 1.00000
  Na4 Na 0.25000 0.21188 0.91448 1.00000
  Na5 Na 0.25000 0.70240 0.78794 1.00000
  Na6 Na 0.25000 0.08557 0.29755 1.00000
  Ac1 Ac 0.75000 0.33326 0.66662 1.00000
  Ac2 Ac 0.25000 0.66674 0.33338 1.00000
  Si1 Si 0.75000 0.95441 0.42303 1.00000
  Si2 Si 0.75000 0.46860 0.04559 1.00000
  Si3 Si 0.75000 0.57694 0.53130 1.00000
  Si4 Si 0.25000 0.04559 0.57697 1.00000
  Si5 Si 0.25000 0.53140 0.95441 1.00000
  Si6 Si 0.25000 0.42306 0.46870 1.00000
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