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LaScAl2Ag5

Alexandria ALEX

Alex-ID: agm005171063 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
LaScAl2Ag5
Alex-ID
agm005171063
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
191.50
ų
Cell a
4.7812
Å
Cell b
4.7812
Å
Cell c
8.3771
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaScAl2Ag5
La
1.00 · 11.1%
Sc
1.00 · 11.1%
Al
2.00 · 22.2%
Ag
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2470
eV/atom
Formation energy
-0.0724
eV/atom
Corrected total energy
-33.6580
eV
Raw total energy
-33.6580
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2341
Total magnetisation
-0.0008
μB

Additional Information

Prototype ID

ABC2D5_196_spg123

Decomposition

ScAg2 LaAl2Ag3

Computed at

2023-01-06 13:12:18.323753

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: agm005171063).

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 agm005171063
data_agm005171063
_cell_length_a     4.78119
_cell_length_b     4.78119
_cell_length_c     8.37712
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       191.49936
_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
  La1 La 0.00000 0.00000 0.50000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.50000 0.50000 0.15178 1.00000
  Al2 Al 0.50000 0.50000 0.84822 1.00000
  Ag1 Ag 0.00000 0.50000 0.25523 1.00000
  Ag2 Ag 0.50000 0.00000 0.25523 1.00000
  Ag3 Ag 0.00000 0.50000 0.74477 1.00000
  Ag4 Ag 0.50000 0.00000 0.74477 1.00000
  Ag5 Ag 0.50000 0.50000 0.50000 1.00000
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