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Ho2Np7

Alexandria ALEX

Alex-ID: agm009685446 · Space group: C2/m (#12)

Basic Information

Formula
Ho2Np7
Alex-ID
agm009685446
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
204.11
ų
Cell a
6.9331
Å
Cell b
6.9331
Å
Cell c
9.0192
Å
α angle
73.91
°
β angle
73.91
°
γ angle
29.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Np7
Ho
2.00 · 22.2%
Np
7.00 · 77.8%

Energy & Stability

Energy above hull
0.2649
eV/atom
Formation energy
0.2649
eV/atom
Corrected total energy
-97.3583
eV
Raw total energy
-97.3583
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
21.4058
Total magnetisation
3.2296
μB

Additional Information

Prototype ID

A2B7_192_spg12

Decomposition

Np Ho

Computed at

2024-04-18 00:45:40.207140

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: agm009685446).

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 agm009685446
data_agm009685446
_cell_length_a     6.93310
_cell_length_b     6.93310
_cell_length_c     9.01919
_cell_angle_alpha  73.91020
_cell_angle_beta   73.91020
_cell_angle_gamma  29.43321
_cell_volume       204.10840
_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 0.67587 0.67587 0.16209 1.00000
  Ho2 Ho 0.32413 0.32413 0.83791 1.00000
  Np1 Np 0.55156 0.55156 0.59206 1.00000
  Np2 Np 0.44844 0.44844 0.40794 1.00000
  Np3 Np 0.82477 0.82477 0.52055 1.00000
  Np4 Np 0.17523 0.17523 0.47945 1.00000
  Np5 Np 0.00000 0.00000 0.00000 1.00000
  Np6 Np 0.60378 0.60378 0.82951 1.00000
  Np7 Np 0.39622 0.39622 0.17049 1.00000
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