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K2U2Ge(O4F)2

Alexandria ALEX

Alex-ID: agm010706653 · Space group: I4_1/amd (#141)

Alexandria Database API

Basic Information

Formula
K2U2Ge(O4F)2
Alex-ID
agm010706653
Elements
5
Sites
30
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
523.47
ų
Cell a
11.0440
Å
Cell b
11.0440
Å
Cell c
11.0440
Å
α angle
141.26
°
β angle
141.26
°
γ angle
55.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2U2Ge(O4F)2
K
4.00 · 13.3%
U
4.00 · 13.3%
Ge
2.00 · 6.7%
O
16.00 · 53.3%
F
4.00 · 13.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.1857
eV/atom
Corrected total energy
-239.3803
eV
Raw total energy
-228.1437
eV

Electronic Structure

Indirect band gap
2.1424
eV
Direct band gap
2.1424
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2E8_10_spg141

Decomposition

K2U2Ge(O4F)2

Computed at

2024-10-15 17:49:40.106506

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: agm010706653).

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 agm010706653
data_agm010706653
_cell_length_a     11.04396
_cell_length_b     11.04396
_cell_length_c     11.04396
_cell_angle_alpha  141.25972
_cell_angle_beta   141.25972
_cell_angle_gamma  55.94550
_cell_volume       523.46771
_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
  K1 K 0.87500 0.12500 0.25000 1.00000
  K2 K 0.37500 0.12500 0.25000 1.00000
  K3 K 0.87500 0.62500 0.75000 1.00000
  K4 K 0.87500 0.12500 0.75000 1.00000
  U1 U 0.33076 0.33076 0.00000 1.00000
  U2 U 0.41924 0.91924 0.50000 1.00000
  U3 U 0.08076 0.58076 0.50000 1.00000
  U4 U 0.66924 0.66924 0.00000 1.00000
  Ge1 Ge 0.25000 0.75000 0.50000 1.00000
  Ge2 Ge 0.50000 0.50000 0.00000 1.00000
  O1 O 0.74131 0.56154 0.17977 1.00000
  O2 O 0.31154 0.99131 0.67977 1.00000
  O3 O 0.58103 0.33029 0.25074 1.00000
  O4 O 0.66971 0.92045 0.25074 1.00000
  O5 O 0.67045 0.91971 0.75074 1.00000
  O6 O 0.43846 0.25869 0.82023 1.00000
  O7 O 0.66971 0.41897 0.74926 1.00000
  O8 O 0.38177 0.56154 0.82023 1.00000
  O9 O 0.08029 0.83103 0.75074 1.00000
  O10 O 0.31154 0.63177 0.32023 1.00000
  O11 O 0.08029 0.32955 0.24926 1.00000
  O12 O 0.36823 0.68846 0.67977 1.00000
  O13 O 0.07955 0.33029 0.74926 1.00000
  O14 O 0.00869 0.68846 0.32023 1.00000
  O15 O 0.43846 0.61823 0.17977 1.00000
  O16 O 0.16897 0.91971 0.24926 1.00000
  F1 F 0.53119 0.03119 0.50000 1.00000
  F2 F 0.96881 0.46881 0.50000 1.00000
  F3 F 0.21881 0.21881 0.00000 1.00000
  F4 F 0.78119 0.78119 0.00000 1.00000
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