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Ho12Np4Cr

Alexandria ALEX

Alex-ID: agm099451659 · Space group: P4/mmm (#123)

Basic Information

Formula
Ho12Np4Cr
Alex-ID
agm099451659
Elements
3
Sites
17
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
503.66
ų
Cell a
9.9461
Å
Cell b
9.9461
Å
Cell c
5.0914
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho12Np4Cr
Ho
12.00 · 70.6%
Np
4.00 · 23.5%
Cr
1.00 · 5.9%

Energy & Stability

Energy above hull
0.4837
eV/atom
Formation energy
0.4837
eV/atom
Corrected total energy
-108.1054
eV
Raw total energy
-108.1054
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
74.8757
Total magnetisation
19.6083
μB

Additional Information

Prototype ID

AB4C12_333_spg123

Decomposition

Ho Np Cr

Computed at

2025-04-14 17:05:45

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: agm099451659).

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 agm099451659
data_agm099451659
_cell_length_a     9.94606
_cell_length_b     9.94606
_cell_length_c     5.09135
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       503.65761
_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 0.72955 0.50000 1.00000
  Ho2 Ho 0.50000 0.74609 0.50000 1.00000
  Ho3 Ho 0.00000 0.27045 0.50000 1.00000
  Ho4 Ho 0.50000 0.25391 0.50000 1.00000
  Ho5 Ho 0.72955 0.00000 0.50000 1.00000
  Ho6 Ho 0.27045 0.00000 0.50000 1.00000
  Ho7 Ho 0.74609 0.50000 0.50000 1.00000
  Ho8 Ho 0.25391 0.50000 0.50000 1.00000
  Ho9 Ho 0.00000 0.00000 0.00000 1.00000
  Ho10 Ho 0.50000 0.00000 0.00000 1.00000
  Ho11 Ho 0.00000 0.50000 0.00000 1.00000
  Ho12 Ho 0.50000 0.50000 0.00000 1.00000
  Np1 Np 0.75035 0.75035 0.00000 1.00000
  Np2 Np 0.24965 0.75035 0.00000 1.00000
  Np3 Np 0.75035 0.24965 0.00000 1.00000
  Np4 Np 0.24965 0.24965 0.00000 1.00000
  Cr1 Cr 0.00000 0.00000 0.50000 1.00000
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