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HoZr5Nb12

Alexandria ALEX

Alex-ID: agm062188265 · Space group: Cmmm (#65)

Basic Information

Formula
HoZr5Nb12
Alex-ID
agm062188265
Elements
3
Sites
18
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
363.18
ų
Cell a
8.9058
Å
Cell b
8.9058
Å
Cell c
4.8276
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoZr5Nb12
Ho
1.00 · 5.6%
Zr
5.00 · 27.8%
Nb
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0598
eV/atom
Formation energy
0.0542
eV/atom
Corrected total energy
-167.1808
eV
Raw total energy
-167.1808
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.5375
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C12_73_spg8

Decomposition

ZrNb17 Ho Zr

Computed at

2024-10-15 15:14:43.986941

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: agm062188265).

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 agm062188265
data_agm062188265
_cell_length_a     8.90575
_cell_length_b     8.90575
_cell_length_c     4.82765
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.46561
_cell_volume       363.17882
_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 0.40808 0.59192 0.00000 1.00000
  Zr1 Zr 0.90809 0.09191 0.50000 1.00000
  Zr2 Zr 0.57632 0.42368 0.50000 1.00000
  Zr3 Zr 0.23977 0.76023 0.50000 1.00000
  Zr4 Zr 0.07643 0.92357 0.00000 1.00000
  Zr5 Zr 0.73971 0.26029 0.00000 1.00000
  Nb1 Nb 0.21460 0.39855 0.50000 1.00000
  Nb2 Nb 0.60145 0.78540 0.50000 1.00000
  Nb3 Nb 0.08258 0.26643 0.00000 1.00000
  Nb4 Nb 0.73357 0.91742 0.00000 1.00000
  Nb5 Nb 0.76311 0.60870 0.00000 1.00000
  Nb6 Nb 0.39130 0.23689 0.00000 1.00000
  Nb7 Nb 0.42482 0.94696 0.00000 1.00000
  Nb8 Nb 0.05304 0.57518 0.00000 1.00000
  Nb9 Nb 0.92038 0.43831 0.50000 1.00000
  Nb10 Nb 0.25450 0.10429 0.50000 1.00000
  Nb11 Nb 0.56169 0.07962 0.50000 1.00000
  Nb12 Nb 0.89571 0.74550 0.50000 1.00000
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