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Ca2LaSc6

Alexandria ALEX

Alex-ID: agm013136734 · Space group: C2/m (#12)

Basic Information

Formula
Ca2LaSc6
Alex-ID
agm013136734
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
256.63
ų
Cell a
8.4773
Å
Cell b
8.4773
Å
Cell c
6.2874
Å
α angle
70.14
°
β angle
70.14
°
γ angle
37.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2LaSc6
Ca
2.00 · 22.2%
La
1.00 · 11.1%
Sc
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1888
eV/atom
Formation energy
0.1888
eV/atom
Corrected total energy
-45.2211
eV
Raw total energy
-45.2211
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
17.9526
Total magnetisation
0.0050
μB

Additional Information

Prototype ID

AB2C6_1029_spg12

Decomposition

Ca La Sc

Computed at

2024-06-24 11:43:25.353254

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: agm013136734).

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 agm013136734
data_agm013136734
_cell_length_a     8.47728
_cell_length_b     8.47728
_cell_length_c     6.28736
_cell_angle_alpha  70.13918
_cell_angle_beta   70.13918
_cell_angle_gamma  37.47946
_cell_volume       256.63005
_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 0.43922 0.43922 0.76922 1.00000
  Ca2 Ca 0.56078 0.56078 0.23078 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.87700 0.87700 0.56615 1.00000
  Sc2 Sc 0.77328 0.77328 0.11796 1.00000
  Sc3 Sc 0.12300 0.12300 0.43385 1.00000
  Sc4 Sc 0.32238 0.32238 0.34183 1.00000
  Sc5 Sc 0.22672 0.22672 0.88204 1.00000
  Sc6 Sc 0.67762 0.67762 0.65817 1.00000
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