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HfNp2As3

Alexandria ALEX

Alex-ID: agm005653433 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
HfNp2As3
Alex-ID
agm005653433
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
136.92
ų
Cell a
4.0236
Å
Cell b
4.0236
Å
Cell c
8.9230
Å
α angle
103.03
°
β angle
103.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfNp2As3
Hf
1.00 · 16.7%
Np
2.00 · 33.3%
As
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0487
eV/atom
Formation energy
-0.7649
eV/atom
Corrected total energy
-54.3730
eV
Raw total energy
-54.3730
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
16.1556
Total magnetisation
7.8928
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

HfNp2As3

Computed at

2023-08-07 04:36:50.088950

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: agm005653433).

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 agm005653433
data_agm005653433
_cell_length_a     4.02358
_cell_length_b     4.02359
_cell_length_c     8.92301
_cell_angle_alpha  103.03094
_cell_angle_beta   103.03114
_cell_angle_gamma  89.99688
_cell_volume       136.91600
_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 0.43408 0.43592 0.87396 1.00000
  Np1 Np 0.10080 0.10207 0.20696 1.00000
  Np2 Np 0.76779 0.76907 0.54095 1.00000
  As1 As 0.93408 0.93590 0.87396 1.00000
  As2 As 0.27317 0.27446 0.55171 1.00000
  As3 As 0.59542 0.59670 0.19621 1.00000
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