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Ho3NpCo8

Alexandria ALEX

Alex-ID: agm005993307 · Space group: R3m (#160)

Basic Information

Formula
Ho3NpCo8
Alex-ID
agm005993307
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
180.12
ų
Cell a
5.0347
Å
Cell b
5.0347
Å
Cell c
8.7048
Å
α angle
73.19
°
β angle
73.19
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3NpCo8
Ho
3.00 · 25.0%
Np
1.00 · 8.3%
Co
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0418
eV/atom
Formation energy
-0.1564
eV/atom
Corrected total energy
-85.5428
eV
Raw total energy
-85.5428
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.9086
Total magnetisation
3.6922
μB

Additional Information

Prototype ID

AB3C8_29_spg160

Decomposition

HoCo2 HoCo3 NpCo

Computed at

2023-09-07 23:49:06.646469

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: agm005993307).

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 agm005993307
data_agm005993307
_cell_length_a     5.03472
_cell_length_b     5.03472
_cell_length_c     8.70480
_cell_angle_alpha  73.19042
_cell_angle_beta   73.19042
_cell_angle_gamma  60.00000
_cell_volume       180.12181
_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 0.37474 0.37474 0.87577 1.00000
  Ho2 Ho 0.99992 0.99992 0.00025 1.00000
  Ho3 Ho 0.49999 0.49999 0.50003 1.00000
  Np1 Np 0.87496 0.87496 0.37514 1.00000
  Co1 Co 0.93633 0.43676 0.19015 1.00000
  Co2 Co 0.44042 0.93733 0.68491 1.00000
  Co3 Co 0.43676 0.43676 0.19015 1.00000
  Co4 Co 0.93733 0.93733 0.68491 1.00000
  Co5 Co 0.18782 0.18782 0.43655 1.00000
  Co6 Co 0.68764 0.68764 0.93709 1.00000
  Co7 Co 0.43676 0.93633 0.19015 1.00000
  Co8 Co 0.93733 0.44042 0.68491 1.00000
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