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HoNpSi4

Alexandria ALEX

Alex-ID: agm070039985 · Space group: I-4m2 (#119)

Basic Information

Formula
HoNpSi4
Alex-ID
agm070039985
Elements
3
Sites
6
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
110.80
ų
Cell a
3.9274
Å
Cell b
3.9274
Å
Cell c
7.6972
Å
α angle
75.29
°
β angle
104.71
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoNpSi4
Ho
1.00 · 16.7%
Np
1.00 · 16.7%
Si
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0297
eV/atom
Formation energy
-0.4155
eV/atom
Corrected total energy
-41.7043
eV
Raw total energy
-41.7043
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1219
Total magnetisation
3.8856
μB

Additional Information

Prototype ID

ABC4_579_spg44

Decomposition

Ho10Si17 NpSi3 NpSi

Computed at

2025-04-16 04:23:15

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: agm070039985).

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 agm070039985
data_agm070039985
_cell_length_a     3.92744
_cell_length_b     3.92744
_cell_length_c     7.69722
_cell_angle_alpha  75.28861
_cell_angle_beta   104.71139
_cell_angle_gamma  89.97647
_cell_volume       110.80355
_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 0.00004 0.00004 0.00000 1.00000
  Np1 Np 0.24996 0.24996 0.50000 1.00000
  Si1 Si 0.83213 0.66794 0.66359 1.00000
  Si2 Si 0.41778 0.58211 0.83580 1.00000
  Si3 Si 0.66794 0.83213 0.33641 1.00000
  Si4 Si 0.58211 0.41778 0.16420 1.00000
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