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HoNp3As4

Alexandria ALEX

Alex-ID: agm006023716 · Space group: Pm-3m (#221)

Basic Information

Formula
HoNp3As4
Alex-ID
agm006023716
Elements
3
Sites
8
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
195.71
ų
Cell a
5.8059
Å
Cell b
5.8059
Å
Cell c
5.8059
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoNp3As4
Np
3.00 · 37.5%
As
4.00 · 50.0%
Ho
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0008
eV/atom
Formation energy
-0.8945
eV/atom
Corrected total energy
-69.1545
eV
Raw total energy
-69.1545
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.4849
Total magnetisation
11.7542
μB

Additional Information

Prototype ID

AB3C4_33_spg221

Decomposition

NpAs HoAs

Computed at

2023-09-14 10:11:06.298225

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: agm006023716).

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 agm006023716
data_agm006023716
_cell_length_a     5.80593
_cell_length_b     5.80593
_cell_length_c     5.80593
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       195.71154
_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
  Np1 Np 0.00000 0.50000 0.50000 1.00000
  Np2 Np 0.50000 0.00000 0.50000 1.00000
  Np3 Np 0.50000 0.50000 0.00000 1.00000
  As1 As 0.50000 0.00000 0.00000 1.00000
  As2 As 0.00000 0.50000 0.00000 1.00000
  As3 As 0.00000 0.00000 0.50000 1.00000
  As4 As 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
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