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Ac2Sc2Si2N

Alexandria ALEX

Alex-ID: agm024186699 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ac2Sc2Si2N
Alex-ID
agm024186699
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
163.50
ų
Cell a
8.8718
Å
Cell b
8.8718
Å
Cell c
8.8718
Å
α angle
151.03
°
β angle
151.03
°
γ angle
41.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Sc2Si2N
Ac
2.00 · 28.6%
Sc
2.00 · 28.6%
Si
2.00 · 28.6%
N
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0583
eV/atom
Corrected total energy
-47.0864
eV
Raw total energy
-47.0864
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
3.7342
Total magnetisation
0.8806
μB

Additional Information

Prototype ID

AB2C2D2_1_spg139

Decomposition

Ac2Sc2Si2N

Computed at

2024-12-31 13:40:06

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: agm024186699).

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 agm024186699
data_agm024186699
_cell_length_a     8.87179
_cell_length_b     8.87179
_cell_length_c     8.87179
_cell_angle_alpha  151.02519
_cell_angle_beta   151.02519
_cell_angle_gamma  41.43858
_cell_volume       163.49942
_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 0.16739 0.16739 0.00000 1.00000
  Ac2 Ac 0.83261 0.83261 0.00000 1.00000
  Sc1 Sc 0.50000 0.00000 0.50000 1.00000
  Sc2 Sc 0.00000 0.50000 0.50000 1.00000
  Si1 Si 0.38252 0.38252 0.00000 1.00000
  Si2 Si 0.61748 0.61748 0.00000 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
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