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Ce3NdSb4

Alexandria ALEX

Alex-ID: agm017871065 · Space group: I4/mmm (#139)

Basic Information

Formula
Ce3NdSb4
Alex-ID
agm017871065
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
259.17
ų
Cell a
7.8082
Å
Cell b
7.8082
Å
Cell c
7.8082
Å
α angle
131.81
°
β angle
131.81
°
γ angle
70.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3NdSb4
Ce
3.00 · 37.5%
Nd
1.00 · 12.5%
Sb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0045
eV/atom
Formation energy
-1.0760
eV/atom
Corrected total energy
-47.6715
eV
Raw total energy
-47.6715
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
20.6740
Total magnetisation
0.8835
μB

Additional Information

Prototype ID

AB3C4_448_spg229

Decomposition

CeNdSb2 CeSb

Computed at

2024-12-04 10:55:28

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: agm017871065).

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 agm017871065
data_agm017871065
_cell_length_a     7.80823
_cell_length_b     7.80823
_cell_length_c     7.80823
_cell_angle_alpha  131.80552
_cell_angle_beta   131.80552
_cell_angle_gamma  70.53637
_cell_volume       259.16818
_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 0.50000 0.50000 0.00000 1.00000
  Ce2 Ce 0.25000 0.75000 0.50000 1.00000
  Ce3 Ce 0.75000 0.25000 0.50000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.00000 0.50000 0.50000 1.00000
  Sb2 Sb 0.50000 0.00000 0.50000 1.00000
  Sb3 Sb 0.74836 0.74836 1.00000 1.00000
  Sb4 Sb 0.25164 0.25164 0.00000 1.00000
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