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Ho12Er5Np

Alexandria ALEX

Alex-ID: agm066757697 · Space group: C2/m (#12)

Basic Information

Formula
Ho12Er5Np
Alex-ID
agm066757697
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
550.69
ų
Cell a
6.1338
Å
Cell b
6.1338
Å
Cell c
17.0256
Å
α angle
86.56
°
β angle
93.44
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho12Er5Np
Ho
12.00 · 66.7%
Er
5.00 · 27.8%
Np
1.00 · 5.6%

Energy & Stability

Energy above hull
0.0747
eV/atom
Formation energy
0.0712
eV/atom
Corrected total energy
-89.4148
eV
Raw total energy
-89.4148
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
34.7442
Total magnetisation
4.7662
μB

Additional Information

Prototype ID

AB5C12_2_spg12

Decomposition

Ho7Er2 HoEr5 Np

Computed at

2025-02-05 12:41:45

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: agm066757697).

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 agm066757697
data_agm066757697
_cell_length_a     6.13378
_cell_length_b     6.13378
_cell_length_c     17.02558
_cell_angle_alpha  86.56389
_cell_angle_beta   93.43611
_cell_angle_gamma  59.99142
_cell_volume       550.69077
_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 0.11123 0.88877 0.33314 1.00000
  Ho2 Ho 0.88877 0.11123 0.66686 1.00000
  Ho3 Ho 0.38268 0.61732 0.16421 1.00000
  Ho4 Ho 0.61732 0.38268 0.83579 1.00000
  Ho5 Ho 0.05492 0.27282 0.16421 1.00000
  Ho6 Ho 0.27282 0.05492 0.83579 1.00000
  Ho7 Ho 0.72718 0.94508 0.16421 1.00000
  Ho8 Ho 0.94508 0.72718 0.83579 1.00000
  Ho9 Ho 0.22245 0.44430 0.66824 1.00000
  Ho10 Ho 0.55570 0.77755 0.66824 1.00000
  Ho11 Ho 0.44430 0.22245 0.33176 1.00000
  Ho12 Ho 0.77755 0.55570 0.33176 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.16696 0.16696 0.50000 1.00000
  Er3 Er 0.83304 0.83304 0.50000 1.00000
  Er4 Er 0.66666 0.66666 0.00000 1.00000
  Er5 Er 0.33334 0.33334 0.00000 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
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