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HfNpF7

Alexandria ALEX

Alex-ID: agm024221522 · Space group: P2_1/m (#11)

Basic Information

Formula
HfNpF7
Alex-ID
agm024221522
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
314.57
ų
Cell a
6.1978
Å
Cell b
6.0816
Å
Cell c
8.5582
Å
α angle
90.00
°
β angle
102.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfNpF7
Hf
2.00 · 11.1%
Np
2.00 · 11.1%
F
14.00 · 77.8%

Energy & Stability

Energy above hull
0.0066
eV/atom
Formation energy
-4.0237
eV/atom
Corrected total energy
-138.1020
eV
Raw total energy
-138.1020
eV

Electronic Structure

Indirect band gap
0.2162
eV
Direct band gap
0.2292
eV
DOS at Fermi level
9.3305
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC7_8_spg4

Decomposition

HfNpF7

Computed at

2025-01-17 23:59:05

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: agm024221522).

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 agm024221522
data_agm024221522
_cell_length_a     6.19777
_cell_length_b     6.08156
_cell_length_c     8.55819
_cell_angle_alpha  90.00000
_cell_angle_beta   102.78900
_cell_angle_gamma  90.00000
_cell_volume       314.57369
_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 0.81094 0.75000 0.22241 1.00000
  Hf2 Hf 0.18906 0.25000 0.77759 1.00000
  Np1 Np 0.66037 0.75000 0.69046 1.00000
  Np2 Np 0.33963 0.25000 0.30954 1.00000
  F1 F 0.50000 0.50000 0.50000 1.00000
  F2 F 0.50000 0.00000 0.50000 1.00000
  F3 F 0.94507 0.02369 0.76033 1.00000
  F4 F 0.05493 0.52369 0.23967 1.00000
  F5 F 0.94507 0.47631 0.76033 1.00000
  F6 F 0.05493 0.97631 0.23967 1.00000
  F7 F 0.41157 0.49344 0.79467 1.00000
  F8 F 0.58843 0.99344 0.20533 1.00000
  F9 F 0.77253 0.75000 0.98376 1.00000
  F10 F 0.22747 0.25000 0.01624 1.00000
  F11 F 0.86014 0.75000 0.46295 1.00000
  F12 F 0.13986 0.25000 0.53705 1.00000
  F13 F 0.41157 0.00656 0.79467 1.00000
  F14 F 0.58843 0.50656 0.20533 1.00000
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