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Ce2SmDySb4

Alexandria ALEX

Alex-ID: agm047211463 · Space group: I-4m2 (#119)

Basic Information

Formula
Ce2SmDySb4
Alex-ID
agm047211463
Elements
4
Sites
8
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
251.66
ų
Cell a
7.7312
Å
Cell b
7.7312
Å
Cell c
7.7312
Å
α angle
131.79
°
β angle
131.79
°
γ angle
70.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2SmDySb4
Ce
2.00 · 25.0%
Sm
1.00 · 12.5%
Dy
1.00 · 12.5%
Sb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0050
eV/atom
Formation energy
-1.0960
eV/atom
Corrected total energy
-46.4526
eV
Raw total energy
-46.4526
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
13.2554
Total magnetisation
1.5219
μB

Additional Information

Prototype ID

ABC2D4_707_spg71

Decomposition

CeDySb2 CeSmSb2

Computed at

2025-03-09 06:21:02

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: agm047211463).

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 agm047211463
data_agm047211463
_cell_length_a     7.73121
_cell_length_b     7.73121
_cell_length_c     7.73121
_cell_angle_alpha  131.79326
_cell_angle_beta   131.79326
_cell_angle_gamma  70.55574
_cell_volume       251.66456
_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
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.75000 0.25000 0.50000 1.00000
  Sm1 Sm 0.25000 0.75000 0.50000 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.74821 0.74821 0.00000 1.00000
  Sb2 Sb 0.25179 0.25179 0.00000 1.00000
  Sb3 Sb 0.50046 0.00046 0.50000 1.00000
  Sb4 Sb 0.99954 0.49954 0.50000 1.00000
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