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Hf3Np(ScAs3)2

Alexandria ALEX

Alex-ID: agm040856442 · Space group: C2/m (#12)

Basic Information

Formula
Hf3Np(ScAs3)2
Alex-ID
agm040856442
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
249.91
ų
Cell a
6.7227
Å
Cell b
6.7227
Å
Cell c
6.7660
Å
α angle
80.41
°
β angle
99.59
°
γ angle
60.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3Np(ScAs3)2
Hf
3.00 · 25.0%
Np
1.00 · 8.3%
Sc
2.00 · 16.7%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0171
eV/atom
Formation energy
-1.0780
eV/atom
Corrected total energy
-96.2978
eV
Raw total energy
-96.2978
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
14.9278
Total magnetisation
4.0908
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

HfAs HfSc3As4 HfNpAs2

Computed at

2025-03-09 06:16:18

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: agm040856442).

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 agm040856442
data_agm040856442
_cell_length_a     6.72273
_cell_length_b     6.72273
_cell_length_c     6.76604
_cell_angle_alpha  80.41134
_cell_angle_beta   99.58866
_cell_angle_gamma  60.07100
_cell_volume       249.90741
_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 0.16469 0.16469 0.50000 1.00000
  Hf2 Hf 0.83531 0.83531 0.50000 1.00000
  Hf3 Hf 0.50000 0.50000 0.50000 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.33262 0.33262 0.00000 1.00000
  Sc2 Sc 0.66738 0.66738 0.00000 1.00000
  As1 As 0.42590 0.91415 0.25762 1.00000
  As2 As 0.25612 0.74388 0.74603 1.00000
  As3 As 0.57410 0.08585 0.74238 1.00000
  As4 As 0.08585 0.57410 0.25762 1.00000
  As5 As 0.74388 0.25612 0.25397 1.00000
  As6 As 0.91415 0.42590 0.74238 1.00000
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