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HoNb11

Alexandria ALEX

Alex-ID: agm066097009 · Space group: Immm (#71)

Basic Information

Formula
HoNb11
Alex-ID
agm066097009
Elements
2
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
227.04
ų
Cell a
8.2091
Å
Cell b
8.2091
Å
Cell c
8.2091
Å
α angle
146.45
°
β angle
131.45
°
γ angle
60.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoNb11
Ho
1.00 · 8.3%
Nb
11.00 · 91.7%

Energy & Stability

Energy above hull
0.0779
eV/atom
Formation energy
0.0779
eV/atom
Corrected total energy
-114.4105
eV
Raw total energy
-114.4105
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0238
eV
DOS at Fermi level
17.8495
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB11_33_spg5

Decomposition

Nb Ho

Computed at

2024-10-15 11:25:07.750809

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: agm066097009).

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 agm066097009
data_agm066097009
_cell_length_a     8.20906
_cell_length_b     8.20906
_cell_length_c     8.20906
_cell_angle_alpha  146.44967
_cell_angle_beta   131.44804
_cell_angle_gamma  60.30775
_cell_volume       227.03835
_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 0.00000 1.00000
  Nb1 Nb 0.91571 0.17394 0.74177 1.00000
  Nb2 Nb 0.43217 0.17394 0.25823 1.00000
  Nb3 Nb 0.72463 0.50000 0.22463 1.00000
  Nb4 Nb 0.27537 0.50000 0.77537 1.00000
  Nb5 Nb 0.56783 0.82606 0.74177 1.00000
  Nb6 Nb 0.08429 0.82606 0.25823 1.00000
  Nb7 Nb 0.83398 0.33398 0.50000 1.00000
  Nb8 Nb 0.66870 0.66870 0.00000 1.00000
  Nb9 Nb 0.50000 0.00000 0.50000 1.00000
  Nb10 Nb 0.33130 0.33130 0.00000 1.00000
  Nb11 Nb 0.16602 0.66602 0.50000 1.00000
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