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Y3Ho4NpAs8

Alexandria ALEX

Alex-ID: agm045301299 · Space group: R-3m (#166)

Basic Information

Formula
Y3Ho4NpAs8
Alex-ID
agm045301299
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
392.52
ų
Cell a
8.2179
Å
Cell b
8.2179
Å
Cell c
8.2179
Å
α angle
60.01
°
β angle
60.01
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Ho4NpAs8
Y
3.00 · 18.8%
Ho
4.00 · 25.0%
Np
1.00 · 6.3%
As
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0118
eV/atom
Formation energy
-1.4253
eV/atom
Corrected total energy
-110.6454
eV
Raw total energy
-110.6454
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
16.4328
Total magnetisation
3.8237
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Y2HoAs3 YHo3As4 NpAs

Computed at

2025-03-25 04:24:42

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: agm045301299).

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 agm045301299
data_agm045301299
_cell_length_a     8.21791
_cell_length_b     8.21791
_cell_length_c     8.21791
_cell_angle_alpha  60.00967
_cell_angle_beta   60.00967
_cell_angle_gamma  60.00967
_cell_volume       392.52174
_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
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Y2 Y 0.50000 0.00000 0.00000 1.00000
  Y3 Y 0.00000 0.50000 0.00000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.50000 0.00000 0.50000 1.00000
  Ho3 Ho 0.50000 0.50000 0.00000 1.00000
  Ho4 Ho 0.00000 0.50000 0.50000 1.00000
  Np1 Np 0.50000 0.50000 0.50000 1.00000
  As1 As 0.74782 0.25094 0.25094 1.00000
  As2 As 0.25094 0.25094 0.74782 1.00000
  As3 As 0.25062 0.25062 0.25062 1.00000
  As4 As 0.25094 0.74782 0.25094 1.00000
  As5 As 0.74906 0.25218 0.74906 1.00000
  As6 As 0.74938 0.74938 0.74938 1.00000
  As7 As 0.74906 0.74906 0.25218 1.00000
  As8 As 0.25218 0.74906 0.74906 1.00000
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