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La2CeDySb4

Alexandria ALEX

Alex-ID: agm032777085 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
La2CeDySb4
Alex-ID
agm032777085
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
527.86
ų
Cell a
9.0704
Å
Cell b
9.0704
Å
Cell c
9.0704
Å
α angle
119.92
°
β angle
120.03
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2CeDySb4
La
4.00 · 25.0%
Ce
2.00 · 12.5%
Dy
2.00 · 12.5%
Sb
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0052
eV/atom
Formation energy
-1.1795
eV/atom
Corrected total energy
-92.6354
eV
Raw total energy
-92.6354
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0128
eV
DOS at Fermi level
13.6546
Total magnetisation
1.4133
μB

Additional Information

Prototype ID

ABC2D4_972_spg15

Decomposition

La4CeSb5 CeDy2Sb3

Computed at

2025-02-26 02:31:36

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: agm032777085).

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 agm032777085
data_agm032777085
_cell_length_a     9.07037
_cell_length_b     9.07037
_cell_length_c     9.07037
_cell_angle_alpha  119.92461
_cell_angle_beta   120.02713
_cell_angle_gamma  90.04182
_cell_volume       527.85811
_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 0.00000 0.00000 0.00000 1.00000
  La2 La 0.50000 0.00000 0.50000 1.00000
  La3 La 0.50000 0.00000 0.00000 1.00000
  La4 La 0.50000 0.50000 0.50000 1.00000
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  Ce2 Ce 0.00000 0.50000 0.50000 1.00000
  Dy1 Dy 0.00000 0.50000 0.00000 1.00000
  Dy2 Dy 0.00000 0.00000 0.50000 1.00000
  Sb1 Sb 0.75463 0.74914 0.49452 1.00000
  Sb2 Sb 0.75463 0.26011 0.00548 1.00000
  Sb3 Sb 0.24537 0.73989 0.99452 1.00000
  Sb4 Sb 0.24537 0.25086 0.50548 1.00000
  Sb5 Sb 0.75621 0.74716 0.00905 1.00000
  Sb6 Sb 0.23810 0.74716 0.49095 1.00000
  Sb7 Sb 0.76190 0.25284 0.50905 1.00000
  Sb8 Sb 0.24379 0.25284 0.99095 1.00000
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