Navigation

HEAS Data Platform · Materials Science Database

Cs(ScAl)2

Alexandria ALEX

Alex-ID: agm002954720 · Space group: P4/mbm (#127)

Basic Information

Formula
Cs(ScAl)2
Alex-ID
agm002954720
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
261.38
ų
Cell a
9.0888
Å
Cell b
9.0888
Å
Cell c
3.1642
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(ScAl)2
Cs
2.00 · 20.0%
Sc
4.00 · 40.0%
Al
4.00 · 40.0%

Energy & Stability

Energy above hull
0.4571
eV/atom
Formation energy
0.0951
eV/atom
Corrected total energy
-41.0704
eV
Raw total energy
-41.0704
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
5.5581
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C2_10_spg127

Decomposition

Cs ScAl

Computed at

2017-08-24 12:24:09

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: agm002954720).

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 agm002954720
data_agm002954720
_cell_length_a     9.08876
_cell_length_b     9.08876
_cell_length_c     3.16421
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       261.38153
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  Cs2 Cs 0.50000 0.50000 0.00000 1.00000
  Sc1 Sc 0.37620 0.87620 0.00000 1.00000
  Sc2 Sc 0.87620 0.62380 0.00000 1.00000
  Sc3 Sc 0.62380 0.12380 0.00000 1.00000
  Sc4 Sc 0.12380 0.37620 0.00000 1.00000
  Al1 Al 0.16532 0.66532 0.50000 1.00000
  Al2 Al 0.66532 0.83468 0.50000 1.00000
  Al3 Al 0.83468 0.33468 0.50000 1.00000
  Al4 Al 0.33468 0.16532 0.50000 1.00000
Get direct link