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CeNd(YSb2)2

Alexandria ALEX

Alex-ID: agm044308867 · Space group: Imma (#74)

Basic Information

Formula
CeNd(YSb2)2
Alex-ID
agm044308867
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
499.33
ų
Cell a
8.9034
Å
Cell b
8.9034
Å
Cell c
8.9034
Å
α angle
119.97
°
β angle
119.96
°
γ angle
90.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNd(YSb2)2
Ce
2.00 · 12.5%
Nd
2.00 · 12.5%
Y
4.00 · 25.0%
Sb
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0030
eV/atom
Formation energy
-1.1416
eV/atom
Corrected total energy
-98.5094
eV
Raw total energy
-98.5094
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
15.0226
Total magnetisation
1.4862
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

CeY5Sb6 CeNd2Sb3 CeY2Sb3

Computed at

2024-12-09 21:15:46

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: agm044308867).

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 agm044308867
data_agm044308867
_cell_length_a     8.90339
_cell_length_b     8.90339
_cell_length_c     8.90339
_cell_angle_alpha  119.96734
_cell_angle_beta   119.96078
_cell_angle_gamma  90.06226
_cell_volume       499.32979
_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 0.50000 0.00000 0.50000 1.00000
  Nd1 Nd 0.50000 0.00000 0.00000 1.00000
  Nd2 Nd 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.00000 0.50000 0.50000 1.00000
  Y3 Y 0.00000 0.50000 0.00000 1.00000
  Y4 Y 0.00000 0.00000 0.50000 1.00000
  Sb1 Sb 0.24718 0.25076 0.50358 1.00000
  Sb2 Sb 0.24718 0.74360 0.99642 1.00000
  Sb3 Sb 0.75282 0.25640 0.00358 1.00000
  Sb4 Sb 0.75282 0.74924 0.49642 1.00000
  Sb5 Sb 0.24581 0.25148 0.99433 1.00000
  Sb6 Sb 0.75715 0.25148 0.50567 1.00000
  Sb7 Sb 0.24285 0.74852 0.49433 1.00000
  Sb8 Sb 0.75419 0.74852 0.00567 1.00000
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