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HoTh2ZrSb5

Alexandria ALEX

Alex-ID: agm005174751 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
HoTh2ZrSb5
Alex-ID
agm005174751
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
309.10
ų
Cell a
5.2582
Å
Cell b
5.2582
Å
Cell c
11.1795
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoTh2ZrSb5
Ho
1.00 · 11.1%
Th
2.00 · 22.2%
Zr
1.00 · 11.1%
Sb
5.00 · 55.6%

Energy & Stability

Energy above hull
0.8693
eV/atom
Formation energy
-0.0284
eV/atom
Corrected total energy
-48.8386
eV
Raw total energy
-48.8386
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0142
eV
DOS at Fermi level
3.2993
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC2D5_388_spg123

Decomposition

ThSb2 Th3Sb4 HoSb ZrSb

Computed at

2023-01-19 22:59:51.401015

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: agm005174751).

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 agm005174751
data_agm005174751
_cell_length_a     5.25822
_cell_length_b     5.25822
_cell_length_c     11.17945
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       309.09938
_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 0.00000 0.00000 0.50000 1.00000
  Th1 Th 0.50000 0.50000 0.30314 1.00000
  Th2 Th 0.50000 0.50000 0.69686 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.00000 0.50000 0.50000 1.00000
  Sb2 Sb 0.50000 0.00000 0.50000 1.00000
  Sb3 Sb 0.00000 0.00000 0.75840 1.00000
  Sb4 Sb 0.00000 0.00000 0.24160 1.00000
  Sb5 Sb 0.50000 0.50000 0.00000 1.00000
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