Navigation

HEAS Data Platform · Materials Science Database

HoHfF7

Alexandria ALEX

Alex-ID: agm005222655 · Space group: P2_1 (#4)

Basic Information

Formula
HoHfF7
Alex-ID
agm005222655
Elements
3
Sites
18
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
280.92
ų
Cell a
5.7917
Å
Cell b
6.0384
Å
Cell c
8.2527
Å
α angle
76.73
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoHfF7
Ho
2.00 · 11.1%
Hf
2.00 · 11.1%
F
14.00 · 77.8%

Energy & Stability

Energy above hull
0.0021
eV/atom
Formation energy
-4.3497
eV/atom
Corrected total energy
-127.2463
eV
Raw total energy
-127.2463
eV

Electronic Structure

Indirect band gap
6.7391
eV
Direct band gap
6.7424
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1195
μB

Additional Information

Prototype ID

ABC7_8_spg4

Decomposition

HoHfF7

Computed at

2023-05-07 13:59:44.852085

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: agm005222655).

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 agm005222655
data_agm005222655
_cell_length_a     5.79173
_cell_length_b     6.03843
_cell_length_c     8.25270
_cell_angle_alpha  76.73051
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       280.91528
_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
  Ho1 Ho 0.70047 0.34776 0.68871 1.00000
  Ho2 Ho 0.20047 0.65224 0.31129 1.00000
  Hf1 Hf 0.70445 0.18253 0.22587 1.00000
  Hf2 Hf 0.20445 0.81747 0.77413 1.00000
  F1 F 0.92866 0.52078 0.49154 1.00000
  F2 F 0.42866 0.47922 0.50846 1.00000
  F3 F 0.44375 0.06329 0.76098 1.00000
  F4 F 0.94375 0.93671 0.23902 1.00000
  F5 F 0.96995 0.06995 0.75517 1.00000
  F6 F 0.46995 0.93005 0.24483 1.00000
  F7 F 0.95588 0.58102 0.79291 1.00000
  F8 F 0.45588 0.41898 0.20709 1.00000
  F9 F 0.70213 0.23004 0.97731 1.00000
  F10 F 0.20213 0.76996 0.02269 1.00000
  F11 F 0.70714 0.13653 0.47336 1.00000
  F12 F 0.20714 0.86347 0.52664 1.00000
  F13 F 0.46392 0.59119 0.79289 1.00000
  F14 F 0.96392 0.40881 0.20711 1.00000
Get direct link