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LaDy3(Y3Ho)2

Alexandria ALEX

Alex-ID: agm016426652 · Space group: P-31m (#162)

Basic Information

Formula
LaDy3(Y3Ho)2
Alex-ID
agm016426652
Elements
4
Sites
12
Space group
P-31m (#162)
Crystal system
trigonal
Volume
385.73
ų
Cell a
6.2073
Å
Cell b
6.2073
Å
Cell c
11.5597
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaDy3(Y3Ho)2
La
1.00 · 8.3%
Dy
3.00 · 25.0%
Y
6.00 · 50.0%
Ho
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0129
eV/atom
Formation energy
0.0061
eV/atom
Corrected total energy
-66.6014
eV
Raw total energy
-66.6014
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0118
eV
DOS at Fermi level
16.9513
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_48_spg12

Decomposition

Dy2Ho7 Dy5Ho Y5Ho LaY2

Computed at

2025-02-06 19:28:26

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: agm016426652).

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 agm016426652
data_agm016426652
_cell_length_a     6.20733
_cell_length_b     6.20733
_cell_length_c     11.55966
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       385.73127
_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 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.66667 0.33333 0.50000 1.00000
  Dy2 Dy 0.33333 0.66667 0.50000 1.00000
  Dy3 Dy 0.00000 0.00000 0.50000 1.00000
  Y1 Y 0.33438 0.00000 0.25163 1.00000
  Y2 Y 0.33438 0.33438 0.74837 1.00000
  Y3 Y 0.66562 0.00000 0.74837 1.00000
  Y4 Y 0.00000 0.33438 0.25163 1.00000
  Y5 Y 0.66562 0.66562 0.25163 1.00000
  Y6 Y 0.00000 0.66562 0.74837 1.00000
  Ho1 Ho 0.33333 0.66667 0.00000 1.00000
  Ho2 Ho 0.66667 0.33333 0.00000 1.00000
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