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Ho5NiTe4

Alexandria ALEX

Alex-ID: agm003660139 · Space group: I4/m (#87)

Basic Information

Formula
Ho5NiTe4
Alex-ID
agm003660139
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
279.29
ų
Cell a
6.0678
Å
Cell b
7.4318
Å
Cell c
7.4318
Å
α angle
80.41
°
β angle
65.91
°
γ angle
65.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho5NiTe4
Ho
5.00 · 50.0%
Ni
1.00 · 10.0%
Te
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0563
eV/atom
Formation energy
-1.0966
eV/atom
Corrected total energy
-52.2094
eV
Raw total energy
-52.2094
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8356
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

Ho6NiTe5 HoNi

Computed at

2022-04-07 06:41:52.553942

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: agm003660139).

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 agm003660139
data_agm003660139
_cell_length_a     6.06778
_cell_length_b     7.43183
_cell_length_c     7.43183
_cell_angle_alpha  80.40682
_cell_angle_beta   65.90634
_cell_angle_gamma  65.90634
_cell_volume       279.28508
_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 0.90756 0.35126 0.83569 1.00000
  Ho2 Ho 0.25882 0.83569 0.64874 1.00000
  Ho3 Ho 0.74324 0.16431 0.35126 1.00000
  Ho4 Ho 0.09450 0.64874 0.16431 1.00000
  Ho5 Ho 0.50087 0.00000 0.00000 1.00000
  Ni1 Ni 0.00111 0.00000 1.00000 1.00000
  Te1 Te 0.41546 0.39600 0.77518 1.00000
  Te2 Te 0.81146 0.77518 0.60400 1.00000
  Te3 Te 0.19064 0.22482 0.39600 1.00000
  Te4 Te 0.58664 0.60400 0.22482 1.00000
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