Navigation

HEAS Data Platform · Materials Science Database

Y3HfNp

Alexandria ALEX

Alex-ID: agm013357484 · Space group: P-1 (#2)

Basic Information

Formula
Y3HfNp
Alex-ID
agm013357484
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
277.99
ų
Cell a
3.4766
Å
Cell b
7.7597
Å
Cell c
11.2534
Å
α angle
110.44
°
β angle
87.23
°
γ angle
102.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3HfNp
Y
6.00 · 60.0%
Hf
2.00 · 20.0%
Np
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2037
eV/atom
Formation energy
0.2037
eV/atom
Corrected total energy
-82.5300
eV
Raw total energy
-82.5300
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
18.8968
Total magnetisation
0.7755
μB

Additional Information

Prototype ID

ABC3_1180_spg12

Decomposition

Y Hf Np

Computed at

2024-06-28 10:31:44.561348

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: agm013357484).

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 agm013357484
data_agm013357484
_cell_length_a     3.47664
_cell_length_b     7.75968
_cell_length_c     11.25339
_cell_angle_alpha  110.43839
_cell_angle_beta   87.23218
_cell_angle_gamma  102.15569
_cell_volume       277.99420
_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
  Y1 Y 0.00963 0.94840 0.28871 1.00000
  Y2 Y 0.99037 0.05160 0.71129 1.00000
  Y3 Y 0.34732 0.69348 0.45424 1.00000
  Y4 Y 0.65268 0.30652 0.54576 1.00000
  Y5 Y 0.68907 0.32390 0.24471 1.00000
  Y6 Y 0.31093 0.67610 0.75529 1.00000
  Hf1 Hf 0.28508 0.57210 0.11738 1.00000
  Hf2 Hf 0.71492 0.42790 0.88262 1.00000
  Np1 Np 0.29816 0.10158 0.99005 1.00000
  Np2 Np 0.70184 0.89842 0.00995 1.00000
Get direct link