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Ho(NbAl2)2

Alexandria ALEX

Alex-ID: agm002249043 · Space group: I4/mmm (#139)

Basic Information

Formula
Ho(NbAl2)2
Alex-ID
agm002249043
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
130.20
ų
Cell a
5.4865
Å
Cell b
5.5912
Å
Cell c
5.5912
Å
α angle
76.20
°
β angle
60.61
°
γ angle
60.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho(NbAl2)2
Nb
2.00 · 28.6%
Ho
1.00 · 14.3%
Al
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0001
eV/atom
Formation energy
-0.4297
eV/atom
Corrected total energy
-42.7080
eV
Raw total energy
-42.7080
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6499
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_115_spg139

Decomposition

HoAl2 Nb2Al NbAl3

Computed at

2018-09-15 10:10:02

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: agm002249043).

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 agm002249043
data_agm002249043
_cell_length_a     5.48646
_cell_length_b     5.59121
_cell_length_c     5.59121
_cell_angle_alpha  76.19942
_cell_angle_beta   60.60809
_cell_angle_gamma  60.60809
_cell_volume       130.20250
_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
  Nb1 Nb 0.74962 0.49981 0.49981 1.00000
  Nb2 Nb 0.25038 0.50019 0.50019 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.30540 0.38908 0.00013 1.00000
  Al2 Al 0.69460 0.61092 0.99987 1.00000
  Al3 Al 0.69460 0.99987 0.61092 1.00000
  Al4 Al 0.30540 0.00013 0.38908 1.00000
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