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KZn2CdFeGe3(O5F)2

Alexandria ALEX

Alex-ID: agm010260461 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
KZn2CdFeGe3(O5F)2
Alex-ID
agm010260461
Elements
7
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
292.78
ų
Cell a
5.6163
Å
Cell b
5.6399
Å
Cell c
10.8024
Å
α angle
85.64
°
β angle
99.65
°
γ angle
119.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KZn2CdFeGe3(O5F)2
K
1.00 · 5.0%
Zn
2.00 · 10.0%
Cd
1.00 · 5.0%
Fe
1.00 · 5.0%
Ge
3.00 · 15.0%
O
10.00 · 50.0%
F
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0304
eV/atom
Formation energy
-2.1045
eV/atom
Corrected total energy
-121.4101
eV
Raw total energy
-111.6541
eV

Electronic Structure

Indirect band gap
1.9942
eV
Direct band gap
2.0113
eV
DOS at Fermi level
0.0000
Total magnetisation
4.9894
μB

Additional Information

Prototype ID

ABCD2E2F3G10_0_spg1

Decomposition

Cd3Fe2(GeO4)3 K3FeF6 Zn2GeO4 GeO2

Computed at

2025-03-05 08:11:27

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: agm010260461).

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 agm010260461
data_agm010260461
_cell_length_a     5.61628
_cell_length_b     5.63989
_cell_length_c     10.80239
_cell_angle_alpha  85.63856
_cell_angle_beta   99.64842
_cell_angle_gamma  119.77601
_cell_volume       292.78095
_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 0.49528 0.99102 0.98144 1.00000
  Zn1 Zn 0.99386 0.00479 0.50388 1.00000
  Zn2 Zn 0.67671 0.34404 0.50437 1.00000
  Cd1 Cd 0.33782 0.66789 0.51326 1.00000
  Fe1 Fe 0.08581 0.32289 0.77641 1.00000
  Ge1 Ge 0.76786 0.66549 0.77962 1.00000
  Ge2 Ge 0.90576 0.66623 0.22946 1.00000
  Ge3 Ge 0.24395 0.32560 0.22993 1.00000
  O1 O 0.03498 0.98456 0.84156 1.00000
  O2 O 0.01157 0.99565 0.15988 1.00000
  O3 O 0.84729 0.41120 0.84124 1.00000
  O4 O 0.45375 0.60500 0.82286 1.00000
  O5 O 0.09914 0.53875 0.16942 1.00000
  O6 O 0.55266 0.45566 0.15959 1.00000
  O7 O 0.00120 0.30609 0.59775 1.00000
  O8 O 0.73293 0.67185 0.60893 1.00000
  O9 O 0.94804 0.67747 0.39396 1.00000
  O10 O 0.30456 0.31509 0.39400 1.00000
  F1 F 0.36840 0.03783 0.60067 1.00000
  F2 F 0.63841 0.01289 0.39178 1.00000
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