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HoNpSe3

Alexandria ALEX

Alex-ID: agm003717005 · Space group: P6_3mc (#186)

Basic Information

Formula
HoNpSe3
Alex-ID
agm003717005
Elements
3
Sites
10
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
299.67
ų
Cell a
4.1310
Å
Cell b
4.1310
Å
Cell c
20.2770
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoNpSe3
Ho
2.00 · 20.0%
Np
2.00 · 20.0%
Se
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1157
eV/atom
Formation energy
-1.4307
eV/atom
Corrected total energy
-70.2893
eV
Raw total energy
-70.2893
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
22.7444
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC3_6952_spg186

Decomposition

Ho2Se3 Np2Se3

Computed at

2022-04-17 21:08:18.429678

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: agm003717005).

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 agm003717005
data_agm003717005
_cell_length_a     4.13098
_cell_length_b     4.13098
_cell_length_c     20.27701
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       299.66794
_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 0.66667 0.33333 0.28379 1.00000
  Ho2 Ho 0.33333 0.66667 0.78379 1.00000
  Np1 Np 0.00000 0.00000 0.96401 1.00000
  Np2 Np 0.00000 0.00000 0.46401 1.00000
  Se1 Se 0.00000 0.00000 0.71589 1.00000
  Se2 Se 0.00000 0.00000 0.21589 1.00000
  Se3 Se 0.66667 0.33333 0.87506 1.00000
  Se4 Se 0.33333 0.66667 0.37506 1.00000
  Se5 Se 0.33333 0.66667 0.03626 1.00000
  Se6 Se 0.66667 0.33333 0.53626 1.00000
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