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Hf2NpAs3

Alexandria ALEX

Alex-ID: agm005653441 · Space group: Cmmm (#65)

Basic Information

Formula
Hf2NpAs3
Alex-ID
agm005653441
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
254.56
ų
Cell a
5.5234
Å
Cell b
5.5471
Å
Cell c
8.7590
Å
α angle
108.46
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2NpAs3
Hf
4.00 · 33.3%
Np
2.00 · 16.7%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0663
eV/atom
Formation energy
-0.8516
eV/atom
Corrected total energy
-103.8121
eV
Raw total energy
-103.8121
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
18.0415
Total magnetisation
7.9287
μB

Additional Information

Prototype ID

AB2C3_393_spg65

Decomposition

HfNpAs2 HfAs

Computed at

2023-08-07 04:37:53.135021

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: agm005653441).

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 agm005653441
data_agm005653441
_cell_length_a     5.52336
_cell_length_b     5.54710
_cell_length_c     8.75903
_cell_angle_alpha  108.46048
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       254.55523
_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 0.83512 0.67024 1.00000
  Hf2 Hf 0.50000 0.16488 0.32976 1.00000
  Hf3 Hf 0.00000 0.00000 0.00000 1.00000
  Hf4 Hf 0.50000 0.50000 0.00000 1.00000
  Np1 Np 0.00000 0.33163 0.66325 1.00000
  Np2 Np 0.00000 0.66837 0.33675 1.00000
  As1 As 0.50000 0.33398 0.66797 1.00000
  As2 As 0.00000 0.83848 0.67696 1.00000
  As3 As 0.50000 0.66602 0.33203 1.00000
  As4 As 0.00000 0.16152 0.32304 1.00000
  As5 As 0.00000 0.50000 0.00000 1.00000
  As6 As 0.50000 0.00000 0.00000 1.00000
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