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CeNd2(SmSb2)3

Alexandria ALEX

Alex-ID: agm044973923 · Space group: C2/m (#12)

Basic Information

Formula
CeNd2(SmSb2)3
Alex-ID
agm044973923
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
385.00
ų
Cell a
7.7826
Å
Cell b
7.7826
Å
Cell c
7.7849
Å
α angle
80.41
°
β angle
80.41
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNd2(SmSb2)3
Ce
1.00 · 8.3%
Nd
2.00 · 16.7%
Sm
3.00 · 25.0%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0005
eV/atom
Formation energy
-1.1617
eV/atom
Corrected total energy
-68.3241
eV
Raw total energy
-68.3241
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0256
eV
DOS at Fermi level
6.6122
Total magnetisation
0.6569
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

CeNd2Sb3 NdSm3Sb4 CeSm2Sb3

Computed at

2024-11-13 14:08:48.172992

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: agm044973923).

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 agm044973923
data_agm044973923
_cell_length_a     7.78262
_cell_length_b     7.78262
_cell_length_c     7.78492
_cell_angle_alpha  80.40779
_cell_angle_beta   80.40779
_cell_angle_gamma  120.00296
_cell_volume       384.99503
_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
  Nd1 Nd 0.66641 0.33359 0.00000 1.00000
  Nd2 Nd 0.33359 0.66641 0.00000 1.00000
  Sm1 Sm 0.83249 0.16751 0.50000 1.00000
  Sm2 Sm 0.16751 0.83249 0.50000 1.00000
  Sm3 Sm 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.58539 0.91607 0.25197 1.00000
  Sb2 Sb 0.75350 0.75350 0.74805 1.00000
  Sb3 Sb 0.41461 0.08393 0.74803 1.00000
  Sb4 Sb 0.91607 0.58539 0.25197 1.00000
  Sb5 Sb 0.24650 0.24650 0.25195 1.00000
  Sb6 Sb 0.08393 0.41461 0.74803 1.00000
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