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LiSc2Al2(CO)2

Alexandria ALEX

Alex-ID: agm005269064 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
LiSc2Al2(CO)2
Alex-ID
agm005269064
Elements
5
Sites
9
Space group
R3m (#160)
Crystal system
trigonal
Volume
122.62
ų
Cell a
13.4825
Å
Cell b
13.4825
Å
Cell c
13.4825
Å
α angle
13.87
°
β angle
13.87
°
γ angle
13.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSc2Al2(CO)2
Li
1.00 · 11.1%
Sc
2.00 · 22.2%
Al
2.00 · 22.2%
C
2.00 · 22.2%
O
2.00 · 22.2%

Energy & Stability

Energy above hull
0.3335
eV/atom
Formation energy
-1.3712
eV/atom
Corrected total energy
-62.7730
eV
Raw total energy
-61.3684
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6969
Total magnetisation
0.9649
μB

Additional Information

Prototype ID

AB2C2D2E2_27_spg160

Decomposition

ScAl3 Li3Al2 Sc(AlC)3 Sc2CO LiScO2

Computed at

2024-10-05 23:55:25

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: agm005269064).

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 agm005269064
data_agm005269064
_cell_length_a     13.48254
_cell_length_b     13.48254
_cell_length_c     13.48254
_cell_angle_alpha  13.87310
_cell_angle_beta   13.87310
_cell_angle_gamma  13.87311
_cell_volume       122.61957
_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
  Li1 Li 0.29615 0.29615 0.29615 1.00000
  Sc1 Sc 0.03950 0.03950 0.03950 1.00000
  Sc2 Sc 0.49920 0.49920 0.49920 1.00000
  Al1 Al 0.75926 0.75926 0.75926 1.00000
  Al2 Al 0.23692 0.23692 0.23692 1.00000
  C1 C 0.58812 0.58812 0.58812 1.00000
  C2 C 0.40597 0.40597 0.40597 1.00000
  O1 O 0.18913 0.18913 0.18913 1.00000
  O2 O 0.80449 0.80449 0.80449 1.00000
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