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KCaNdFe(GeO3)4

Alexandria ALEX

Alex-ID: agm010498293 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
KCaNdFe(GeO3)4
Alex-ID
agm010498293
Elements
6
Sites
20
Space group
C2 (#5)
Crystal system
monoclinic
Volume
282.31
ų
Cell a
7.2020
Å
Cell b
7.2020
Å
Cell c
5.6421
Å
α angle
79.36
°
β angle
79.36
°
γ angle
85.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCaNdFe(GeO3)4
K
1.00 · 5.0%
Ca
1.00 · 5.0%
Nd
1.00 · 5.0%
Fe
1.00 · 5.0%
Ge
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0314
eV/atom
Formation energy
-2.4770
eV/atom
Corrected total energy
-143.8463
eV
Raw total energy
-132.6858
eV

Electronic Structure

Indirect band gap
2.0376
eV
Direct band gap
2.1118
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABCDE4F12_1_spg5

Decomposition

K4Ge9O20 Nd2Ge2O7 CaFeGeO4 K3NdGe2O7

Computed at

2024-04-22 23:25:54.826463

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: agm010498293).

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 agm010498293
data_agm010498293
_cell_length_a     7.20199
_cell_length_b     7.20199
_cell_length_c     5.64206
_cell_angle_alpha  79.36382
_cell_angle_beta   79.36382
_cell_angle_gamma  85.22825
_cell_volume       282.31087
_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 0.32286 0.67714 0.50000 1.00000
  Ca1 Ca 0.69205 0.30795 0.00000 1.00000
  Nd1 Nd 0.09692 0.90308 0.00000 1.00000
  Fe1 Fe 0.89288 0.10712 0.50000 1.00000
  Ge1 Ge 0.80638 0.61743 0.48944 1.00000
  Ge2 Ge 0.38257 0.19362 0.51056 1.00000
  Ge3 Ge 0.19264 0.37158 0.02335 1.00000
  Ge4 Ge 0.62842 0.80736 0.97665 1.00000
  O1 O 0.68662 0.62387 0.22849 1.00000
  O2 O 0.37613 0.31338 0.77151 1.00000
  O3 O 0.34551 0.37198 0.24386 1.00000
  O4 O 0.62802 0.65449 0.75614 1.00000
  O5 O 0.87369 0.38247 0.59309 1.00000
  O6 O 0.61753 0.12631 0.40691 1.00000
  O7 O 0.10554 0.59957 0.94100 1.00000
  O8 O 0.40043 0.89446 0.05900 1.00000
  O9 O 0.95685 0.80629 0.41708 1.00000
  O10 O 0.19371 0.04315 0.58292 1.00000
  O11 O 0.01138 0.21011 0.11829 1.00000
  O12 O 0.78989 0.98862 0.88171 1.00000
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