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LaGeF7

Alexandria ALEX

Alex-ID: agm024243311 · Space group: P2_1 (#4)

Basic Information

Formula
LaGeF7
Alex-ID
agm024243311
Elements
3
Sites
18
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
280.63
ų
Cell a
5.6494
Å
Cell b
6.1386
Å
Cell c
8.2671
Å
α angle
78.19
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaGeF7
La
2.00 · 11.1%
Ge
2.00 · 11.1%
F
14.00 · 77.8%

Energy & Stability

Energy above hull
0.0048
eV/atom
Formation energy
-3.5789
eV/atom
Corrected total energy
-103.3967
eV
Raw total energy
-103.3967
eV

Electronic Structure

Indirect band gap
5.9650
eV
Direct band gap
5.9901
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2634
μB

Additional Information

Prototype ID

ABC7_80_spg2

Decomposition

LaGeF7

Computed at

2024-11-24 23:06:00.797743

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: agm024243311).

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 agm024243311
data_agm024243311
_cell_length_a     5.64937
_cell_length_b     6.13864
_cell_length_c     8.26710
_cell_angle_alpha  78.18773
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       280.62717
_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
  La1 La 0.75479 0.16791 0.80692 1.00000
  La2 La 0.25479 0.83209 0.19308 1.00000
  Ge1 Ge 0.76793 0.30606 0.27847 1.00000
  Ge2 Ge 0.26793 0.69394 0.72153 1.00000
  F1 F 0.41235 0.08062 0.96980 1.00000
  F2 F 0.91235 0.91938 0.03020 1.00000
  F3 F 0.49319 0.47908 0.72393 1.00000
  F4 F 0.99319 0.52092 0.27607 1.00000
  F5 F 0.75547 0.26835 0.50254 1.00000
  F6 F 0.25547 0.73165 0.49746 1.00000
  F7 F 0.03784 0.47836 0.74100 1.00000
  F8 F 0.53784 0.52164 0.25900 1.00000
  F9 F 0.50756 0.90015 0.70132 1.00000
  F10 F 0.00756 0.09985 0.29868 1.00000
  F11 F 0.54762 0.08580 0.28770 1.00000
  F12 F 0.04762 0.91420 0.71230 1.00000
  F13 F 0.78516 0.35058 0.05350 1.00000
  F14 F 0.28516 0.64942 0.94650 1.00000
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