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Hf3(NpSc)2

Alexandria ALEX

Alex-ID: agm009840933 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Hf3(NpSc)2
Alex-ID
agm009840933
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
146.91
ų
Cell a
5.6488
Å
Cell b
5.6488
Å
Cell c
5.9871
Å
α angle
89.92
°
β angle
89.92
°
γ angle
50.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3(NpSc)2
Hf
3.00 · 42.9%
Np
2.00 · 28.6%
Sc
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2578
eV/atom
Formation energy
0.2509
eV/atom
Corrected total energy
-66.6489
eV
Raw total energy
-66.6489
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
6.7320
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_624_spg2

Decomposition

Sc Np Hf2Sc

Computed at

2024-04-01 02:23:06

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: agm009840933).

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 agm009840933
data_agm009840933
_cell_length_a     5.64883
_cell_length_b     5.64883
_cell_length_c     5.98708
_cell_angle_alpha  89.91650
_cell_angle_beta   89.91650
_cell_angle_gamma  50.26486
_cell_volume       146.91344
_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 0.00000 1.00000
  Hf2 Hf 0.34467 0.34467 0.50061 1.00000
  Hf3 Hf 0.65533 0.65533 0.49939 1.00000
  Np1 Np 0.24129 0.24129 0.00017 1.00000
  Np2 Np 0.75871 0.75871 0.99983 1.00000
  Sc1 Sc 0.99972 0.99972 0.27547 1.00000
  Sc2 Sc 0.00028 0.00028 0.72453 1.00000
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