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Hf2Np5Sc2

Alexandria ALEX

Alex-ID: agm010015451 · Space group: P-1 (#2)

Basic Information

Formula
Hf2Np5Sc2
Alex-ID
agm010015451
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
190.84
ų
Cell a
3.3447
Å
Cell b
5.1545
Å
Cell c
11.7041
Å
α angle
107.31
°
β angle
97.52
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2Np5Sc2
Hf
2.00 · 22.2%
Np
5.00 · 55.6%
Sc
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2616
eV/atom
Formation energy
0.2580
eV/atom
Corrected total energy
-94.9519
eV
Raw total energy
-94.9518
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
18.4059
Total magnetisation
3.7247
μB

Additional Information

Prototype ID

A2B2C5_506_spg12

Decomposition

Sc Np Hf2Sc

Computed at

2024-04-01 04:30:51

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: agm010015451).

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 agm010015451
data_agm010015451
_cell_length_a     3.34475
_cell_length_b     5.15449
_cell_length_c     11.70413
_cell_angle_alpha  107.30860
_cell_angle_beta   97.51583
_cell_angle_gamma  89.96734
_cell_volume       190.83548
_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 0.34156 0.58833 0.12830 1.00000
  Hf2 Hf 0.65844 0.41167 0.87170 1.00000
  Np1 Np 0.13923 0.85481 0.79141 1.00000
  Np2 Np 0.86077 0.14519 0.20859 1.00000
  Np3 Np 0.43297 0.26035 0.37002 1.00000
  Np4 Np 0.56703 0.73965 0.62998 1.00000
  Np5 Np 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.94980 0.75745 0.37780 1.00000
  Sc2 Sc 0.05020 0.24255 0.62220 1.00000
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