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GdHfF7

Alexandria ALEX

Alex-ID: agm005258015 · Space group: P2_1 (#4)

Basic Information

Formula
GdHfF7
Alex-ID
agm005258015
Elements
3
Sites
18
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
293.87
ų
Cell a
5.8654
Å
Cell b
6.1438
Å
Cell c
8.3701
Å
α angle
76.98
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GdHfF7
Gd
2.00 · 11.1%
Hf
2.00 · 11.1%
F
14.00 · 77.8%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-4.3143
eV/atom
Corrected total energy
-145.6142
eV
Raw total energy
-145.6142
eV

Electronic Structure

Indirect band gap
4.5072
eV
Direct band gap
4.5108
eV
DOS at Fermi level
0.0000
Total magnetisation
13.9424
μB

Additional Information

Prototype ID

ABC7_8_spg4

Decomposition

GdHfF7

Computed at

2023-05-07 14:23:14.647496

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: agm005258015).

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 agm005258015
data_agm005258015
_cell_length_a     5.86536
_cell_length_b     6.14380
_cell_length_c     8.37014
_cell_angle_alpha  76.98016
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       293.86873
_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
  Gd1 Gd 0.69983 0.34549 0.68988 1.00000
  Gd2 Gd 0.19983 0.65451 0.31012 1.00000
  Hf1 Hf 0.70563 0.18438 0.22549 1.00000
  Hf2 Hf 0.20563 0.81562 0.77451 1.00000
  F1 F 0.91438 0.53396 0.48642 1.00000
  F2 F 0.41438 0.46604 0.51358 1.00000
  F3 F 0.44532 0.05345 0.76315 1.00000
  F4 F 0.94532 0.94655 0.23685 1.00000
  F5 F 0.97525 0.06492 0.75406 1.00000
  F6 F 0.47525 0.93508 0.24594 1.00000
  F7 F 0.96222 0.58145 0.79273 1.00000
  F8 F 0.46222 0.41855 0.20727 1.00000
  F9 F 0.70179 0.22941 0.98053 1.00000
  F10 F 0.20179 0.77059 0.01947 1.00000
  F11 F 0.71057 0.14014 0.46960 1.00000
  F12 F 0.21057 0.85986 0.53039 1.00000
  F13 F 0.46137 0.59265 0.79360 1.00000
  F14 F 0.96137 0.40735 0.20640 1.00000
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