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Ho2Zr5Np2

Alexandria ALEX

Alex-ID: agm009444792 · Space group: C2/m (#12)

Basic Information

Formula
Ho2Zr5Np2
Alex-ID
agm009444792
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
219.32
ų
Cell a
3.3696
Å
Cell b
8.8810
Å
Cell c
8.2636
Å
α angle
74.56
°
β angle
78.31
°
γ angle
67.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Zr5Np2
Ho
2.00 · 22.2%
Zr
5.00 · 55.6%
Np
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1417
eV/atom
Formation energy
0.1417
eV/atom
Corrected total energy
-76.5039
eV
Raw total energy
-76.5039
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
13.9636
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_979_spg2

Decomposition

Ho Zr Np

Computed at

2024-03-19 20:28:39

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: agm009444792).

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 agm009444792
data_agm009444792
_cell_length_a     3.36960
_cell_length_b     8.88095
_cell_length_c     8.26356
_cell_angle_alpha  74.56066
_cell_angle_beta   78.30659
_cell_angle_gamma  67.85340
_cell_volume       219.32422
_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 0.78597 0.64124 0.14920 1.00000
  Ho2 Ho 0.21403 0.35876 0.85080 1.00000
  Zr1 Zr 0.90782 0.33761 0.50766 1.00000
  Zr2 Zr 0.09218 0.66239 0.49234 1.00000
  Zr3 Zr 0.38107 0.72382 0.79488 1.00000
  Zr4 Zr 0.61893 0.27618 0.20512 1.00000
  Zr5 Zr 0.00000 0.00000 0.00000 1.00000
  Np1 Np 0.67941 0.02077 0.60057 1.00000
  Np2 Np 0.32059 0.97923 0.39943 1.00000
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