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NdHfF7

Alexandria ALEX

Alex-ID: agm005289980 · Space group: P2_1 (#4)

Basic Information

Formula
NdHfF7
Alex-ID
agm005289980
Elements
3
Sites
18
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
304.60
ų
Cell a
5.9025
Å
Cell b
6.2477
Å
Cell c
8.4648
Å
α angle
77.37
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdHfF7
Nd
2.00 · 11.1%
Hf
2.00 · 11.1%
F
14.00 · 77.8%

Energy & Stability

Energy above hull
0.0026
eV/atom
Formation energy
-4.3296
eV/atom
Corrected total energy
-127.2718
eV
Raw total energy
-127.2718
eV

Electronic Structure

Indirect band gap
6.7561
eV
Direct band gap
6.7602
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1357
μB

Additional Information

Prototype ID

ABC7_8_spg4

Decomposition

NdHfF7

Computed at

2023-05-07 13:55:12.556750

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: agm005289980).

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 agm005289980
data_agm005289980
_cell_length_a     5.90247
_cell_length_b     6.24770
_cell_length_c     8.46477
_cell_angle_alpha  77.36753
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       304.59770
_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
  Nd1 Nd 0.69939 0.34263 0.68935 1.00000
  Nd2 Nd 0.19939 0.65737 0.31065 1.00000
  Hf1 Hf 0.70758 0.18786 0.22445 1.00000
  Hf2 Hf 0.20758 0.81214 0.77555 1.00000
  F1 F 0.89569 0.55008 0.47917 1.00000
  F2 F 0.39569 0.44992 0.52083 1.00000
  F3 F 0.44411 0.04607 0.76677 1.00000
  F4 F 0.94411 0.95393 0.23323 1.00000
  F5 F 0.97391 0.05282 0.75515 1.00000
  F6 F 0.47391 0.94718 0.24485 1.00000
  F7 F 0.97409 0.57441 0.79068 1.00000
  F8 F 0.47409 0.42559 0.20932 1.00000
  F9 F 0.70102 0.23236 0.98256 1.00000
  F10 F 0.20102 0.76764 0.01744 1.00000
  F11 F 0.71499 0.14392 0.46612 1.00000
  F12 F 0.21499 0.85608 0.53388 1.00000
  F13 F 0.46558 0.59708 0.79312 1.00000
  F14 F 0.96558 0.40292 0.20688 1.00000
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