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Hf2Np5Ti2

Alexandria ALEX

Alex-ID: agm010044601 · Space group: P-1 (#2)

Basic Information

Formula
Hf2Np5Ti2
Alex-ID
agm010044601
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
178.39
ų
Cell a
3.0575
Å
Cell b
8.1837
Å
Cell c
7.4187
Å
α angle
99.92
°
β angle
102.30
°
γ angle
84.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2Np5Ti2
Hf
2.00 · 22.2%
Np
5.00 · 55.6%
Ti
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2899
eV/atom
Formation energy
0.2865
eV/atom
Corrected total energy
-97.8219
eV
Raw total energy
-97.8219
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
18.3522
Total magnetisation
-1.1418
μB

Additional Information

Prototype ID

A2B2C5_843_spg12

Decomposition

Hf Np HfTi2

Computed at

2024-03-19 03:53:24

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: agm010044601).

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 agm010044601
data_agm010044601
_cell_length_a     3.05752
_cell_length_b     8.18374
_cell_length_c     7.41867
_cell_angle_alpha  99.91577
_cell_angle_beta   102.30293
_cell_angle_gamma  84.86929
_cell_volume       178.38875
_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 0.75419 0.67357 0.56423 1.00000
  Hf2 Hf 0.24581 0.32643 0.43577 1.00000
  Np1 Np 0.21224 0.03994 0.65927 1.00000
  Np2 Np 0.78776 0.96006 0.34073 1.00000
  Np3 Np 0.35529 0.72453 0.93224 1.00000
  Np4 Np 0.64471 0.27547 0.06776 1.00000
  Np5 Np 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.86688 0.40378 0.80560 1.00000
  Ti2 Ti 0.13312 0.59622 0.19440 1.00000
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