Navigation

HEAS Data Platform · Materials Science Database

Ho2NpP3

Alexandria ALEX

Alex-ID: agm005658760 · Space group: I4/mmm (#139)

Basic Information

Formula
Ho2NpP3
Alex-ID
agm005658760
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
132.98
ų
Cell a
8.8710
Å
Cell b
8.8710
Å
Cell c
8.8710
Å
α angle
154.10
°
β angle
154.10
°
γ angle
36.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2NpP3
Ho
2.00 · 33.3%
Np
1.00 · 16.7%
P
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0067
eV/atom
Formation energy
-1.3603
eV/atom
Corrected total energy
-46.4893
eV
Raw total energy
-46.4893
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
8.5319
Total magnetisation
3.7186
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

HoNp2P3 HoP

Computed at

2023-09-03 04:10:34.026253

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: agm005658760).

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 agm005658760
data_agm005658760
_cell_length_a     8.87101
_cell_length_b     8.87101
_cell_length_c     8.87101
_cell_angle_alpha  154.10339
_cell_angle_beta   154.10339
_cell_angle_gamma  36.94934
_cell_volume       132.97616
_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 0.66807 0.66807 0.00000 1.00000
  Ho2 Ho 0.33193 0.33193 0.00000 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  P1 P 0.50000 0.50000 0.00000 1.00000
  P2 P 0.83475 0.83475 0.00000 1.00000
  P3 P 0.16525 0.16525 0.00000 1.00000
Get direct link