Navigation

HEAS Data Platform · Materials Science Database

Ho3NpFe8

Alexandria ALEX

Alex-ID: agm005995083 · Space group: R3m (#160)

Basic Information

Formula
Ho3NpFe8
Alex-ID
agm005995083
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
185.66
ų
Cell a
5.0223
Å
Cell b
5.0223
Å
Cell c
8.9802
Å
α angle
73.76
°
β angle
73.76
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3NpFe8
Ho
3.00 · 25.0%
Np
1.00 · 8.3%
Fe
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0900
eV/atom
Formation energy
0.0026
eV/atom
Corrected total energy
-94.3462
eV
Raw total energy
-94.3462
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
20.5493
Total magnetisation
-2.8180
μB

Additional Information

Prototype ID

AB3C8_29_spg160

Decomposition

Ho5Fe19 NpFe HoFe2

Computed at

2023-09-08 01:23:49.595905

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: agm005995083).

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 agm005995083
data_agm005995083
_cell_length_a     5.02234
_cell_length_b     5.02234
_cell_length_c     8.98019
_cell_angle_alpha  73.76161
_cell_angle_beta   73.76161
_cell_angle_gamma  60.00000
_cell_volume       185.66022
_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 0.37612 0.37612 0.87165 1.00000
  Ho2 Ho 0.99903 0.99903 0.00291 1.00000
  Ho3 Ho 0.50056 0.50056 0.49833 1.00000
  Np1 Np 0.87871 0.87871 0.36387 1.00000
  Fe1 Fe 0.93949 0.43585 0.18881 1.00000
  Fe2 Fe 0.43641 0.93577 0.69205 1.00000
  Fe3 Fe 0.43585 0.43585 0.18881 1.00000
  Fe4 Fe 0.93577 0.93577 0.69205 1.00000
  Fe5 Fe 0.18723 0.18723 0.43830 1.00000
  Fe6 Fe 0.68920 0.68920 0.93240 1.00000
  Fe7 Fe 0.43585 0.93949 0.18881 1.00000
  Fe8 Fe 0.93577 0.43641 0.69205 1.00000
Get direct link