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Ca3ScAl8

Alexandria ALEX

Alex-ID: agm003587014 · Space group: R3m (#160)

Basic Information

Formula
Ca3ScAl8
Alex-ID
agm003587014
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
246.39
ų
Cell a
5.5728
Å
Cell b
5.5728
Å
Cell c
9.7097
Å
α angle
73.32
°
β angle
73.32
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3ScAl8
Ca
3.00 · 25.0%
Sc
1.00 · 8.3%
Al
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0282
eV/atom
Formation energy
-0.3445
eV/atom
Corrected total energy
-46.4366
eV
Raw total energy
-46.4366
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7985
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_29_spg160

Decomposition

ScAl2 CaAl2

Computed at

2022-04-03 08:16:26.831973

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: agm003587014).

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 agm003587014
data_agm003587014
_cell_length_a     5.57275
_cell_length_b     5.57275
_cell_length_c     9.70973
_cell_angle_alpha  73.32352
_cell_angle_beta   73.32352
_cell_angle_gamma  60.00000
_cell_volume       246.38873
_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
  Ca1 Ca 0.37503 0.37503 0.87492 1.00000
  Ca2 Ca 0.99928 0.99928 0.00217 1.00000
  Ca3 Ca 0.50083 0.50083 0.49750 1.00000
  Sc1 Sc 0.87449 0.87449 0.37654 1.00000
  Al1 Al 0.93434 0.43619 0.19327 1.00000
  Al2 Al 0.44226 0.93805 0.68164 1.00000
  Al3 Al 0.43619 0.43619 0.19327 1.00000
  Al4 Al 0.93805 0.93805 0.68164 1.00000
  Al5 Al 0.18782 0.18782 0.43654 1.00000
  Al6 Al 0.68746 0.68746 0.93762 1.00000
  Al7 Al 0.43619 0.93434 0.19327 1.00000
  Al8 Al 0.93805 0.44226 0.68164 1.00000
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