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HfNp4Sc3P8

Alexandria ALEX

Alex-ID: agm045695656 · Space group: R-3m (#166)

Basic Information

Formula
HfNp4Sc3P8
Alex-ID
agm045695656
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
321.77
ų
Cell a
7.6737
Å
Cell b
7.6737
Å
Cell c
7.6737
Å
α angle
60.31
°
β angle
60.31
°
γ angle
60.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfNp4Sc3P8
Hf
1.00 · 6.3%
Np
4.00 · 25.0%
Sc
3.00 · 18.8%
P
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0014
eV/atom
Formation energy
-1.1702
eV/atom
Corrected total energy
-142.7125
eV
Raw total energy
-142.7125
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
29.6967
Total magnetisation
14.7304
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

HfSc5P6 HfNp3(ScP3)2 NpP

Computed at

2024-12-29 21:14:47

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: agm045695656).

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 agm045695656
data_agm045695656
_cell_length_a     7.67371
_cell_length_b     7.67371
_cell_length_c     7.67371
_cell_angle_alpha  60.31114
_cell_angle_beta   60.31114
_cell_angle_gamma  60.31114
_cell_volume       321.77185
_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
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Np1 Np 0.50000 0.50000 0.50000 1.00000
  Np2 Np 0.00000 0.00000 0.50000 1.00000
  Np3 Np 0.50000 0.00000 0.00000 1.00000
  Np4 Np 0.00000 0.50000 0.00000 1.00000
  Sc1 Sc 0.00000 0.50000 0.50000 1.00000
  Sc2 Sc 0.50000 0.00000 0.50000 1.00000
  Sc3 Sc 0.50000 0.50000 0.00000 1.00000
  P1 P 0.75518 0.25184 0.75518 1.00000
  P2 P 0.25184 0.75518 0.75518 1.00000
  P3 P 0.74651 0.74651 0.74651 1.00000
  P4 P 0.75518 0.75518 0.25184 1.00000
  P5 P 0.24482 0.24482 0.74816 1.00000
  P6 P 0.25349 0.25349 0.25349 1.00000
  P7 P 0.74816 0.24482 0.24482 1.00000
  P8 P 0.24482 0.74816 0.24482 1.00000
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