Navigation

HEAS Data Platform · Materials Science Database

La2Ce(DySb2)3

Alexandria ALEX

Alex-ID: agm024993996 · Space group: C2/m (#12)

Basic Information

Formula
La2Ce(DySb2)3
Alex-ID
agm024993996
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
383.11
ų
Cell a
10.0191
Å
Cell b
10.0191
Å
Cell c
8.9669
Å
α angle
77.28
°
β angle
102.72
°
γ angle
154.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Ce(DySb2)3
La
2.00 · 16.7%
Ce
1.00 · 8.3%
Dy
3.00 · 25.0%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0037
eV/atom
Formation energy
-1.1636
eV/atom
Corrected total energy
-68.2975
eV
Raw total energy
-68.2975
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
6.8226
Total magnetisation
0.7088
μB

Additional Information

Prototype ID

AB2C3D6_598_spg1

Decomposition

La5CeSb6 CeDy5Sb6

Computed at

2025-02-28 16:50:52

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: agm024993996).

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 agm024993996
data_agm024993996
_cell_length_a     10.01912
_cell_length_b     10.01912
_cell_length_c     8.96694
_cell_angle_alpha  77.28343
_cell_angle_beta   102.71657
_cell_angle_gamma  154.09317
_cell_volume       383.10911
_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 0.83338 0.16662 0.16634 1.00000
  La2 La 0.16662 0.83338 0.83366 1.00000
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Dy2 Dy 0.83229 0.16771 0.66629 1.00000
  Dy3 Dy 0.16771 0.83229 0.33371 1.00000
  Sb1 Sb 0.33263 0.66737 0.42541 1.00000
  Sb2 Sb 0.66356 0.33644 0.09103 1.00000
  Sb3 Sb 0.66737 0.33263 0.57459 1.00000
  Sb4 Sb 0.99660 0.00340 0.75182 1.00000
  Sb5 Sb 0.00340 0.99660 0.24818 1.00000
  Sb6 Sb 0.33644 0.66356 0.90897 1.00000
Get direct link