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NdY(HoSb2)2

Alexandria ALEX

Alex-ID: agm035400289 · Space group: Imma (#74)

Basic Information

Formula
NdY(HoSb2)2
Alex-ID
agm035400289
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
486.95
ų
Cell a
8.8310
Å
Cell b
8.8310
Å
Cell c
8.8310
Å
α angle
120.02
°
β angle
119.99
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdY(HoSb2)2
Nd
2.00 · 12.5%
Y
2.00 · 12.5%
Ho
4.00 · 25.0%
Sb
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0090
eV/atom
Formation energy
-1.1399
eV/atom
Corrected total energy
-92.0024
eV
Raw total energy
-92.0024
eV

Electronic Structure

Indirect band gap
0.0018
eV
Direct band gap
0.0077
eV
DOS at Fermi level
2.5416
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_760_spg74

Decomposition

Y3HoSb4 YHo3Sb4 NdSb

Computed at

2025-03-01 00:44:17

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: agm035400289).

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 agm035400289
data_agm035400289
_cell_length_a     8.83103
_cell_length_b     8.83103
_cell_length_c     8.83103
_cell_angle_alpha  120.02438
_cell_angle_beta   119.98720
_cell_angle_gamma  89.98998
_cell_volume       486.94619
_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
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Nd2 Nd 0.00000 0.50000 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Y2 Y 0.00000 0.50000 0.00000 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Ho2 Ho 0.50000 0.00000 0.00000 1.00000
  Ho3 Ho 0.00000 0.00000 0.00000 1.00000
  Ho4 Ho 0.50000 0.00000 0.50000 1.00000
  Sb1 Sb 0.74539 0.24659 0.49880 1.00000
  Sb2 Sb 0.24780 0.24659 0.00120 1.00000
  Sb3 Sb 0.75220 0.75341 0.99880 1.00000
  Sb4 Sb 0.25461 0.75341 0.50120 1.00000
  Sb5 Sb 0.25060 0.24380 0.49320 1.00000
  Sb6 Sb 0.25060 0.75740 0.00680 1.00000
  Sb7 Sb 0.74940 0.24260 0.99320 1.00000
  Sb8 Sb 0.74940 0.75620 0.50680 1.00000
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