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HfNp4P5

Alexandria ALEX

Alex-ID: agm060130799 · Space group: Immm (#71)

Basic Information

Formula
HfNp4P5
Alex-ID
agm060130799
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
210.47
ų
Cell a
10.3683
Å
Cell b
10.3683
Å
Cell c
10.3683
Å
α angle
158.40
°
β angle
149.09
°
γ angle
38.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfNp4P5
Hf
1.00 · 10.0%
Np
4.00 · 40.0%
P
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0094
eV/atom
Formation energy
-0.9621
eV/atom
Corrected total energy
-98.3868
eV
Raw total energy
-98.3868
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
27.3521
Total magnetisation
15.1072
μB

Additional Information

Prototype ID

AB4C5_34_spg71

Decomposition

HfNp4P5

Computed at

2024-12-06 03:31:51

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: agm060130799).

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 agm060130799
data_agm060130799
_cell_length_a     10.36829
_cell_length_b     10.36829
_cell_length_c     10.36829
_cell_angle_alpha  158.40046
_cell_angle_beta   149.09062
_cell_angle_gamma  38.02331
_cell_volume       210.47318
_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 0.50000 0.00000 0.50000 1.00000
  Np1 Np 0.90145 0.40145 0.50000 1.00000
  Np2 Np 0.30336 0.80336 0.50000 1.00000
  Np3 Np 0.69664 0.19664 0.50000 1.00000
  Np4 Np 0.09855 0.59855 0.50000 1.00000
  P1 P 0.59397 0.59397 0.00000 1.00000
  P2 P 0.79917 0.79917 0.00000 1.00000
  P3 P 0.20083 0.20083 0.00000 1.00000
  P4 P 0.00000 0.00000 0.00000 1.00000
  P5 P 0.40603 0.40603 0.00000 1.00000
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