Navigation

HEAS Data Platform · Materials Science Database

La3DyCd

Alexandria ALEX

Alex-ID: agm005740686 · Space group: C2/m (#12)

Basic Information

Formula
La3DyCd
Alex-ID
agm005740686
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
335.31
ų
Cell a
3.7237
Å
Cell b
6.7881
Å
Cell c
13.9634
Å
α angle
98.58
°
β angle
90.00
°
γ angle
105.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3DyCd
La
6.00 · 60.0%
Dy
2.00 · 20.0%
Cd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0356
eV/atom
Formation energy
-0.0967
eV/atom
Corrected total energy
-41.5864
eV
Raw total energy
-41.5864
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0225
eV
DOS at Fermi level
13.8052
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_7244_spg12

Decomposition

La5Dy LaDy4 LaCd

Computed at

2023-07-03 06:50:47.832391

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: agm005740686).

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 agm005740686
data_agm005740686
_cell_length_a     3.72367
_cell_length_b     6.78811
_cell_length_c     13.96336
_cell_angle_alpha  98.57600
_cell_angle_beta   90.00000
_cell_angle_gamma  105.91904
_cell_volume       335.30674
_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 0.98812 0.97624 0.31734 1.00000
  La2 La 0.01188 0.02376 0.68266 1.00000
  La3 La 0.36153 0.72307 0.09675 1.00000
  La4 La 0.63847 0.27693 0.90325 1.00000
  La5 La 0.28522 0.57044 0.73105 1.00000
  La6 La 0.71478 0.42956 0.26895 1.00000
  Dy1 Dy 0.64037 0.28073 0.51788 1.00000
  Dy2 Dy 0.35963 0.71927 0.48212 1.00000
  Cd1 Cd 0.91689 0.83378 0.90823 1.00000
  Cd2 Cd 0.08311 0.16622 0.09177 1.00000
Get direct link