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Ho2ZrSb3

Alexandria ALEX

Alex-ID: agm005759904 · Space group: I4/mmm (#139)

Basic Information

Formula
Ho2ZrSb3
Alex-ID
agm005759904
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
166.71
ų
Cell a
4.2854
Å
Cell b
4.2854
Å
Cell c
9.5705
Å
α angle
102.94
°
β angle
102.94
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2ZrSb3
Ho
2.00 · 33.3%
Zr
1.00 · 16.7%
Sb
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0707
eV/atom
Formation energy
-0.9095
eV/atom
Corrected total energy
-35.5292
eV
Raw total energy
-35.5292
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4699
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

ZrSb HoSb

Computed at

2023-08-25 12:30:17.464031

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: agm005759904).

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 agm005759904
data_agm005759904
_cell_length_a     4.28537
_cell_length_b     4.28539
_cell_length_c     9.57051
_cell_angle_alpha  102.94303
_cell_angle_beta   102.94161
_cell_angle_gamma  89.97772
_cell_volume       166.71156
_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
  Ho1 Ho 0.10207 0.10327 0.20948 1.00000
  Ho2 Ho 0.76655 0.76775 0.53843 1.00000
  Zr1 Zr 0.43407 0.43601 0.87395 1.00000
  Sb1 Sb 0.93406 0.93600 0.87397 1.00000
  Sb2 Sb 0.27158 0.27283 0.54852 1.00000
  Sb3 Sb 0.59703 0.59827 0.19941 1.00000
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