Navigation

HEAS Data Platform · Materials Science Database

Hf(NpTe2)2

Alexandria ALEX

Alex-ID: agm096531456 · Space group: P2/m (#10)

Basic Information

Formula
Hf(NpTe2)2
Alex-ID
agm096531456
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
218.07
ų
Cell a
7.0700
Å
Cell b
4.1813
Å
Cell c
7.3783
Å
α angle
90.00
°
β angle
88.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf(NpTe2)2
Hf
1.00 · 14.3%
Np
2.00 · 28.6%
Te
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1173
eV/atom
Formation energy
-0.6132
eV/atom
Corrected total energy
-52.6938
eV
Raw total energy
-52.6938
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
22.5278
Total magnetisation
9.0045
μB

Additional Information

Prototype ID

AB2C4_111_spg111

Decomposition

Np2Te Np3Te4 HfTe2

Computed at

2025-04-11 13:57:41

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: agm096531456).

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 agm096531456
data_agm096531456
_cell_length_a     7.06999
_cell_length_b     4.18126
_cell_length_c     7.37832
_cell_angle_alpha  90.00000
_cell_angle_beta   88.81277
_cell_angle_gamma  90.00000
_cell_volume       218.06733
_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 0.00000 0.00000 0.00000 1.00000
  Np1 Np 0.50000 0.00000 0.00000 1.00000
  Np2 Np 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.77912 0.50000 0.82303 1.00000
  Te2 Te 0.77023 0.00000 0.32789 1.00000
  Te3 Te 0.22977 0.00000 0.67211 1.00000
  Te4 Te 0.22088 0.50000 0.17697 1.00000
Get direct link