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Ho5(ZrNp)2

Alexandria ALEX

Alex-ID: agm010022444 · Space group: P-1 (#2)

Basic Information

Formula
Ho5(ZrNp)2
Alex-ID
agm010022444
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
246.38
ų
Cell a
3.4938
Å
Cell b
9.9820
Å
Cell c
8.8078
Å
α angle
126.07
°
β angle
84.15
°
γ angle
96.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho5(ZrNp)2
Ho
5.00 · 55.6%
Zr
2.00 · 22.2%
Np
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1784
eV/atom
Formation energy
0.1784
eV/atom
Corrected total energy
-64.2648
eV
Raw total energy
-64.2648
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
15.9702
Total magnetisation
0.0547
μB

Additional Information

Prototype ID

A2B2C5_556_spg2

Decomposition

Ho Zr Np

Computed at

2024-04-21 01:11:05.349789

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: agm010022444).

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 agm010022444
data_agm010022444
_cell_length_a     3.49381
_cell_length_b     9.98204
_cell_length_c     8.80784
_cell_angle_alpha  126.06761
_cell_angle_beta   84.15305
_cell_angle_gamma  96.73976
_cell_volume       246.37620
_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 0.69437 0.08278 0.71181 1.00000
  Ho2 Ho 0.30563 0.91722 0.28819 1.00000
  Ho3 Ho 0.90627 0.30553 0.47526 1.00000
  Ho4 Ho 0.09373 0.69447 0.52474 1.00000
  Ho5 Ho 0.00000 0.00000 0.00000 1.00000
  Zr1 Zr 0.49756 0.35140 0.17969 1.00000
  Zr2 Zr 0.50244 0.64860 0.82031 1.00000
  Np1 Np 0.74490 0.56735 0.11201 1.00000
  Np2 Np 0.25510 0.43265 0.88799 1.00000
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