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NdY3(HoSb3)2

Alexandria ALEX

Alex-ID: agm044123631 · Space group: C2/m (#12)

Basic Information

Formula
NdY3(HoSb3)2
Alex-ID
agm044123631
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
362.96
ų
Cell a
9.8468
Å
Cell b
9.8468
Å
Cell c
8.8161
Å
α angle
77.07
°
β angle
102.93
°
γ angle
154.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdY3(HoSb3)2
Nd
1.00 · 8.3%
Y
3.00 · 25.0%
Ho
2.00 · 16.7%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0071
eV/atom
Formation energy
-1.1492
eV/atom
Corrected total energy
-71.8432
eV
Raw total energy
-71.8432
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
1.5502
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

Y3HoSb4 YHo3Sb4 NdSb

Computed at

2025-01-25 09:24:36

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: agm044123631).

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 agm044123631
data_agm044123631
_cell_length_a     9.84680
_cell_length_b     9.84680
_cell_length_c     8.81615
_cell_angle_alpha  77.07099
_cell_angle_beta   102.92901
_cell_angle_gamma  154.13439
_cell_volume       362.96045
_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 0.50000 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.16704 0.83296 0.83365 1.00000
  Y3 Y 0.83296 0.16704 0.16635 1.00000
  Ho1 Ho 0.83411 0.16589 0.66762 1.00000
  Ho2 Ho 0.16589 0.83411 0.33238 1.00000
  Sb1 Sb 0.66942 0.33058 0.58337 1.00000
  Sb2 Sb 0.66672 0.33328 0.08429 1.00000
  Sb3 Sb 0.33058 0.66942 0.41663 1.00000
  Sb4 Sb 0.99998 0.00002 0.24415 1.00000
  Sb5 Sb 0.00002 0.99998 0.75585 1.00000
  Sb6 Sb 0.33328 0.66672 0.91571 1.00000
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