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CaLa3(DyY3)2

Alexandria ALEX

Alex-ID: agm004630833 · Space group: C2/m (#12)

Basic Information

Formula
CaLa3(DyY3)2
Alex-ID
agm004630833
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
406.62
ų
Cell a
6.3096
Å
Cell b
6.3096
Å
Cell c
11.9818
Å
α angle
95.04
°
β angle
95.04
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaLa3(DyY3)2
Ca
1.00 · 8.3%
La
3.00 · 25.0%
Dy
2.00 · 16.7%
Y
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0639
eV/atom
Formation energy
0.0533
eV/atom
Corrected total energy
-64.1311
eV
Raw total energy
-64.1311
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.7204
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3D6_178_spg12

Decomposition

LaDy4 Dy5Y Ca LaY2

Computed at

2022-06-26 17:27:23.550132

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: agm004630833).

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 agm004630833
data_agm004630833
_cell_length_a     6.30965
_cell_length_b     6.30965
_cell_length_c     11.98183
_cell_angle_alpha  95.03558
_cell_angle_beta   95.03558
_cell_angle_gamma  120.01762
_cell_volume       406.61726
_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 0.00000 0.00000 0.00000 1.00000
  La1 La 0.16548 0.83452 0.50000 1.00000
  La2 La 0.83452 0.16548 0.50000 1.00000
  La3 La 0.50000 0.50000 0.50000 1.00000
  Dy1 Dy 0.33346 0.66654 0.00000 1.00000
  Dy2 Dy 0.66654 0.33346 0.00000 1.00000
  Y1 Y 0.91721 0.57840 0.75182 1.00000
  Y2 Y 0.74406 0.74406 0.24793 1.00000
  Y3 Y 0.08279 0.42160 0.24818 1.00000
  Y4 Y 0.57840 0.91721 0.75182 1.00000
  Y5 Y 0.25594 0.25594 0.75207 1.00000
  Y6 Y 0.42160 0.08279 0.24818 1.00000
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