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HoNp(SiNi)4

Alexandria ALEX

Alex-ID: agm022129072 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
HoNp(SiNi)4
Alex-ID
agm022129072
Elements
4
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
149.39
ų
Cell a
3.9405
Å
Cell b
3.9405
Å
Cell c
9.6209
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoNp(SiNi)4
Ho
1.00 · 10.0%
Np
1.00 · 10.0%
Si
4.00 · 40.0%
Ni
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6987
eV/atom
Corrected total energy
-69.3342
eV
Raw total energy
-69.3342
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0108
eV
DOS at Fermi level
14.8051
Total magnetisation
3.9606
μB

Additional Information

Prototype ID

ABC4D4_3_spg123

Decomposition

HoNp(SiNi)4

Computed at

2024-12-30 01:16:14

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: agm022129072).

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 agm022129072
data_agm022129072
_cell_length_a     3.94047
_cell_length_b     3.94047
_cell_length_c     9.62085
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       149.38568
_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
  Np1 Np 0.50000 0.50000 0.50000 1.00000
  Si1 Si 0.50000 0.50000 0.12498 1.00000
  Si2 Si 0.00000 0.00000 0.62481 1.00000
  Si3 Si 0.00000 0.00000 0.37519 1.00000
  Si4 Si 0.50000 0.50000 0.87502 1.00000
  Ni1 Ni 0.00000 0.50000 0.24876 1.00000
  Ni2 Ni 0.50000 0.00000 0.75124 1.00000
  Ni3 Ni 0.50000 0.00000 0.24876 1.00000
  Ni4 Ni 0.00000 0.50000 0.75124 1.00000
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