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YHfF7

Alexandria ALEX

Alex-ID: agm005284731 · Space group: P2_1 (#4)

Basic Information

Formula
YHfF7
Alex-ID
agm005284731
Elements
3
Sites
18
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
285.03
ų
Cell a
5.8164
Å
Cell b
6.0718
Å
Cell c
8.2912
Å
α angle
76.75
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YHfF7
Y
2.00 · 11.1%
Hf
2.00 · 11.1%
F
14.00 · 77.8%

Energy & Stability

Energy above hull
0.0023
eV/atom
Formation energy
-4.3327
eV/atom
Corrected total energy
-130.7089
eV
Raw total energy
-130.7089
eV

Electronic Structure

Indirect band gap
6.6717
eV
Direct band gap
6.6748
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1238
μB

Additional Information

Prototype ID

ABC7_8_spg4

Decomposition

YHfF7

Computed at

2023-05-07 13:51:19.559035

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: agm005284731).

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 agm005284731
data_agm005284731
_cell_length_a     5.81644
_cell_length_b     6.07185
_cell_length_c     8.29118
_cell_angle_alpha  76.75384
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       285.02510
_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 0.69970 0.34707 0.68889 1.00000
  Y2 Y 0.19970 0.65293 0.31111 1.00000
  Hf1 Hf 0.70510 0.18302 0.22565 1.00000
  Hf2 Hf 0.20510 0.81698 0.77435 1.00000
  F1 F 0.91957 0.52869 0.48843 1.00000
  F2 F 0.41957 0.47131 0.51157 1.00000
  F3 F 0.44496 0.05945 0.76269 1.00000
  F4 F 0.94496 0.94055 0.23731 1.00000
  F5 F 0.97221 0.06881 0.75473 1.00000
  F6 F 0.47221 0.93119 0.24527 1.00000
  F7 F 0.95962 0.58002 0.79279 1.00000
  F8 F 0.45962 0.41998 0.20721 1.00000
  F9 F 0.70195 0.23025 0.97815 1.00000
  F10 F 0.20195 0.76975 0.02185 1.00000
  F11 F 0.70896 0.13704 0.47203 1.00000
  F12 F 0.20896 0.86296 0.52797 1.00000
  F13 F 0.46431 0.59274 0.79292 1.00000
  F14 F 0.96431 0.40726 0.20708 1.00000
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