Navigation

HEAS Data Platform · Materials Science Database

La3CeDy2

Alexandria ALEX

Alex-ID: agm005689261 · Space group: C2/m (#12)

Basic Information

Formula
La3CeDy2
Alex-ID
agm005689261
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
405.25
ų
Cell a
7.2200
Å
Cell b
6.3078
Å
Cell c
13.0012
Å
α angle
71.24
°
β angle
46.61
°
γ angle
73.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3CeDy2
La
6.00 · 50.0%
Ce
2.00 · 16.7%
Dy
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0641
eV/atom
Formation energy
0.0613
eV/atom
Corrected total energy
-59.1123
eV
Raw total energy
-59.1123
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
25.8687
Total magnetisation
2.5589
μB

Additional Information

Prototype ID

AB2C3_2263_spg12

Decomposition

La5Dy Ce LaDy4

Computed at

2023-08-19 04:23:53.401366

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: agm005689261).

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 agm005689261
data_agm005689261
_cell_length_a     7.22005
_cell_length_b     6.30778
_cell_length_c     13.00122
_cell_angle_alpha  71.23892
_cell_angle_beta   46.60995
_cell_angle_gamma  73.02683
_cell_volume       405.24588
_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 0.49996 0.74988 0.24991 1.00000
  La2 La 0.50004 0.25012 0.75009 1.00000
  La3 La 0.83753 0.24473 0.08084 1.00000
  La4 La 0.16207 0.25512 0.41940 1.00000
  La5 La 0.83793 0.74488 0.58060 1.00000
  La6 La 0.16247 0.75527 0.91916 1.00000
  Ce1 Ce 0.00002 0.25016 0.75008 1.00000
  Ce2 Ce 0.99998 0.74984 0.24992 1.00000
  Dy1 Dy 0.33373 0.74955 0.58309 1.00000
  Dy2 Dy 0.33339 0.24954 0.08334 1.00000
  Dy3 Dy 0.66661 0.75046 0.91666 1.00000
  Dy4 Dy 0.66627 0.25045 0.41691 1.00000
Get direct link