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HoNpP2

Alexandria ALEX

Alex-ID: agm042641602 · Space group: C2/m (#12)

Basic Information

Formula
HoNpP2
Alex-ID
agm042641602
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
265.12
ų
Cell a
8.8715
Å
Cell b
8.8715
Å
Cell c
7.9441
Å
α angle
77.04
°
β angle
102.96
°
γ angle
154.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoNpP2
Ho
3.00 · 25.0%
Np
3.00 · 25.0%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0046
eV/atom
Formation energy
-1.2387
eV/atom
Corrected total energy
-99.8816
eV
Raw total energy
-99.8816
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
24.6357
Total magnetisation
11.0953
μB

Additional Information

Prototype ID

ABC2_13944_spg2

Decomposition

HoNp2P3 HoP

Computed at

2025-04-01 15:24:17

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: agm042641602).

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 agm042641602
data_agm042641602
_cell_length_a     8.87153
_cell_length_b     8.87153
_cell_length_c     7.94408
_cell_angle_alpha  77.03915
_cell_angle_beta   102.96085
_cell_angle_gamma  154.16829
_cell_volume       265.12093
_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 0.83377 0.16623 0.66482 1.00000
  Ho2 Ho 0.16623 0.83377 0.33518 1.00000
  Ho3 Ho 0.50000 0.50000 0.50000 1.00000
  Np1 Np 0.50000 0.50000 0.00000 1.00000
  Np2 Np 0.16732 0.83268 0.83299 1.00000
  Np3 Np 0.83268 0.16732 0.16701 1.00000
  P1 P 0.66681 0.33319 0.58774 1.00000
  P2 P 0.66641 0.33359 0.08054 1.00000
  P3 P 0.33319 0.66681 0.41226 1.00000
  P4 P 0.99853 0.00147 0.24549 1.00000
  P5 P 0.00147 0.99853 0.75451 1.00000
  P6 P 0.33359 0.66641 0.91946 1.00000
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