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NdHo2Sb3

Alexandria ALEX

Alex-ID: agm005656278 · Space group: Immm (#71)

Basic Information

Formula
NdHo2Sb3
Alex-ID
agm005656278
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
183.41
ų
Cell a
4.4220
Å
Cell b
6.2570
Å
Cell c
7.6564
Å
α angle
114.12
°
β angle
106.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdHo2Sb3
Nd
1.00 · 16.7%
Ho
2.00 · 33.3%
Sb
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0080
eV/atom
Formation energy
-1.1296
eV/atom
Corrected total energy
-33.0743
eV
Raw total energy
-33.0743
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0919
eV
DOS at Fermi level
1.2076
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_873_spg71

Decomposition

HoSb NdSb

Computed at

2023-08-24 17:20:17.458295

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: agm005656278).

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 agm005656278
data_agm005656278
_cell_length_a     4.42197
_cell_length_b     6.25700
_cell_length_c     7.65639
_cell_angle_alpha  114.11775
_cell_angle_beta   106.78471
_cell_angle_gamma  90.00000
_cell_volume       183.41438
_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
  Ho1 Ho 0.83498 0.83498 0.16995 1.00000
  Ho2 Ho 0.16502 0.16502 0.83005 1.00000
  Sb1 Sb 0.82780 0.32780 0.15561 1.00000
  Sb2 Sb 0.17220 0.67220 0.84439 1.00000
  Sb3 Sb 0.50000 0.00000 0.50000 1.00000
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