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La2ScCd3

Alexandria ALEX

Alex-ID: agm005682501 · Space group: P6_3/mmc (#194)

Basic Information

Formula
La2ScCd3
Alex-ID
agm005682501
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
324.70
ų
Cell a
6.1889
Å
Cell b
6.1889
Å
Cell c
9.7885
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2ScCd3
La
4.00 · 33.3%
Sc
2.00 · 16.7%
Cd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0455
eV/atom
Formation energy
-0.2683
eV/atom
Corrected total energy
-41.1335
eV
Raw total energy
-41.1335
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.1641
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3_9_spg194

Decomposition

ScCd LaCd

Computed at

2023-08-24 19:45:47.484297

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: agm005682501).

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 agm005682501
data_agm005682501
_cell_length_a     6.18893
_cell_length_b     6.18893
_cell_length_c     9.78849
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       324.69661
_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 0.66667 0.33333 0.43265 1.00000
  La2 La 0.33333 0.66667 0.56735 1.00000
  La3 La 0.33333 0.66667 0.93265 1.00000
  La4 La 0.66667 0.33333 0.06735 1.00000
  Sc1 Sc 0.00000 0.00000 0.50000 1.00000
  Sc2 Sc 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.17109 0.34218 0.25000 1.00000
  Cd2 Cd 0.34218 0.17109 0.75000 1.00000
  Cd3 Cd 0.82891 0.65782 0.75000 1.00000
  Cd4 Cd 0.17109 0.82891 0.25000 1.00000
  Cd5 Cd 0.82891 0.17109 0.75000 1.00000
  Cd6 Cd 0.65782 0.82891 0.25000 1.00000
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