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La8CeDy5

Alexandria ALEX

Alex-ID: agm006111567 · Space group: P1 (#1)

Basic Information

Formula
La8CeDy5
Alex-ID
agm006111567
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
488.77
ų
Cell a
8.7027
Å
Cell b
8.6040
Å
Cell c
8.6680
Å
α angle
115.22
°
β angle
101.12
°
γ angle
112.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8CeDy5
La
8.00 · 57.1%
Ce
1.00 · 7.1%
Dy
5.00 · 35.7%

Energy & Stability

Energy above hull
0.1572
eV/atom
Formation energy
0.1541
eV/atom
Corrected total energy
-66.2153
eV
Raw total energy
-66.2153
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
23.5800
Total magnetisation
0.0081
μB

Additional Information

Prototype ID

AB5C8_130_spg5

Decomposition

La5Dy Ce LaDy4

Computed at

2023-08-11 14:33:49.263791

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: agm006111567).

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 agm006111567
data_agm006111567
_cell_length_a     8.70270
_cell_length_b     8.60397
_cell_length_c     8.66797
_cell_angle_alpha  115.22414
_cell_angle_beta   101.12132
_cell_angle_gamma  112.81301
_cell_volume       488.76889
_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 0.12459 0.62775 0.90673 1.00000
  La2 La 0.90945 0.10298 0.63697 1.00000
  La3 La 0.74986 0.23366 0.30028 1.00000
  La4 La 0.66979 0.35513 0.92107 1.00000
  La5 La 0.55101 0.63121 0.31766 1.00000
  La6 La 0.54163 0.88904 0.78030 1.00000
  La7 La 0.26488 0.35217 0.49599 1.00000
  La8 La 0.06049 0.74559 0.51446 1.00000
  Ce1 Ce 0.45658 0.61598 0.96433 1.00000
  Dy1 Dy 0.07371 0.37483 0.12765 1.00000
  Dy2 Dy 0.93207 0.88751 0.16560 1.00000
  Dy3 Dy 0.72775 0.59073 0.68584 1.00000
  Dy4 Dy 0.39967 0.98712 0.40039 1.00000
  Dy5 Dy 0.28852 0.10629 0.03274 1.00000
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