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La2Dy3Cd4

Alexandria ALEX

Alex-ID: agm003334652 · Space group: Cmce (#64)

Basic Information

Formula
La2Dy3Cd4
Alex-ID
agm003334652
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
535.55
ų
Cell a
6.9259
Å
Cell b
8.3444
Å
Cell c
9.8927
Å
α angle
90.00
°
β angle
110.49
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Dy3Cd4
La
4.00 · 22.2%
Dy
6.00 · 33.3%
Cd
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1135
eV/atom
Formation energy
-0.1740
eV/atom
Corrected total energy
-57.8534
eV
Raw total energy
-57.8534
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
18.0621
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

A2B3C4_206_spg64

Decomposition

Dy3Cd2 LaCd

Computed at

2022-01-27 01:59:20.506581

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: agm003334652).

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 agm003334652
data_agm003334652
_cell_length_a     6.92589
_cell_length_b     8.34441
_cell_length_c     9.89272
_cell_angle_alpha  90.00000
_cell_angle_beta   110.49037
_cell_angle_gamma  90.00000
_cell_volume       535.55279
_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 0.09270 0.59898 0.18540 1.00000
  La2 La 0.90730 0.40102 0.81460 1.00000
  La3 La 0.40730 0.09898 0.81460 1.00000
  La4 La 0.59270 0.90102 0.18540 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.50000 0.50000 0.00000 1.00000
  Dy3 Dy 0.50395 0.75000 0.50790 1.00000
  Dy4 Dy 0.99605 0.25000 0.49210 1.00000
  Dy5 Dy 0.49605 0.25000 0.49210 1.00000
  Dy6 Dy 0.00395 0.75000 0.50790 1.00000
  Cd1 Cd 0.67550 0.75000 0.85099 1.00000
  Cd2 Cd 0.82450 0.25000 0.14901 1.00000
  Cd3 Cd 0.32450 0.25000 0.14901 1.00000
  Cd4 Cd 0.17550 0.75000 0.85099 1.00000
  Cd5 Cd 0.16404 0.98866 0.32807 1.00000
  Cd6 Cd 0.83596 0.01134 0.67193 1.00000
  Cd7 Cd 0.33596 0.48866 0.67193 1.00000
  Cd8 Cd 0.66404 0.51134 0.32807 1.00000
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