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Hf3Np2ScAs6

Alexandria ALEX

Alex-ID: agm033737019 · Space group: C2/m (#12)

Basic Information

Formula
Hf3Np2ScAs6
Alex-ID
agm033737019
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
256.81
ų
Cell a
8.7863
Å
Cell b
8.7863
Å
Cell c
7.8794
Å
α angle
76.73
°
β angle
103.27
°
γ angle
154.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3Np2ScAs6
Hf
3.00 · 25.0%
Np
2.00 · 16.7%
Sc
1.00 · 8.3%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0080
eV/atom
Formation energy
-0.9770
eV/atom
Corrected total energy
-101.6946
eV
Raw total energy
-101.6946
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
20.7629
Total magnetisation
7.8566
μB

Additional Information

Prototype ID

AB2C3D6_166_spg12

Decomposition

HfAs HfSc3As4 HfNpAs2

Computed at

2025-03-02 02:55:52

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: agm033737019).

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 agm033737019
data_agm033737019
_cell_length_a     8.78631
_cell_length_b     8.78631
_cell_length_c     7.87939
_cell_angle_alpha  76.72769
_cell_angle_beta   103.27231
_cell_angle_gamma  154.25246
_cell_volume       256.81031
_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 0.50000 0.50000 1.00000
  Hf2 Hf 0.16712 0.83288 0.83349 1.00000
  Hf3 Hf 0.83288 0.16712 0.16651 1.00000
  Np1 Np 0.16530 0.83470 0.33042 1.00000
  Np2 Np 0.83470 0.16530 0.66958 1.00000
  Sc1 Sc 0.50000 0.50000 0.00000 1.00000
  As1 As 0.66616 0.33384 0.07102 1.00000
  As2 As 0.33678 0.66322 0.40850 1.00000
  As3 As 0.33384 0.66616 0.92898 1.00000
  As4 As 0.00440 0.99560 0.75026 1.00000
  As5 As 0.99560 0.00440 0.24974 1.00000
  As6 As 0.66322 0.33678 0.59150 1.00000
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