Navigation

HEAS Data Platform · Materials Science Database

KRbNa14(GeO4)4

Alexandria ALEX

Alex-ID: agm010316699 · Space group: I4/m (#87)

Alexandria Database API

Basic Information

Formula
KRbNa14(GeO4)4
Alex-ID
agm010316699
Elements
5
Sites
36
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
551.34
ų
Cell a
9.5011
Å
Cell b
9.5011
Å
Cell c
9.5011
Å
α angle
98.02
°
β angle
98.02
°
γ angle
136.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRbNa14(GeO4)4
K
1.00 · 2.8%
Rb
1.00 · 2.8%
Na
14.00 · 38.9%
Ge
4.00 · 11.1%
O
16.00 · 44.4%

Energy & Stability

Energy above hull
0.0216
eV/atom
Formation energy
-1.9934
eV/atom
Corrected total energy
-190.0982
eV
Raw total energy
-178.8615
eV

Electronic Structure

Indirect band gap
2.7060
eV
Direct band gap
2.7060
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC4D14E16_0_spg87

Decomposition

KNa3GeO4 RbNa3GeO4 Na4GeO4

Computed at

2024-07-24 23:47:56.422890

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: agm010316699).

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 agm010316699
data_agm010316699
_cell_length_a     9.50111
_cell_length_b     9.50111
_cell_length_c     9.50111
_cell_angle_alpha  98.02040
_cell_angle_beta   98.02040
_cell_angle_gamma  136.13286
_cell_volume       551.33884
_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 0.50000 0.50000 0.00000 1.00000
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Na1 Na 0.75000 0.25000 0.50000 1.00000
  Na2 Na 0.25000 0.75000 0.50000 1.00000
  Na3 Na 0.05336 0.28869 0.34206 1.00000
  Na4 Na 0.71131 0.05336 0.76467 1.00000
  Na5 Na 0.94664 0.71131 0.65794 1.00000
  Na6 Na 0.28869 0.94664 0.23533 1.00000
  Na7 Na 0.15267 0.50684 0.11024 1.00000
  Na8 Na 0.50684 0.39660 0.35417 1.00000
  Na9 Na 0.84733 0.49316 0.88976 1.00000
  Na10 Na 0.39660 0.04243 0.88976 1.00000
  Na11 Na 0.60340 0.95757 0.11024 1.00000
  Na12 Na 0.95757 0.84733 0.35417 1.00000
  Na13 Na 0.49316 0.60340 0.64583 1.00000
  Na14 Na 0.04243 0.15267 0.64583 1.00000
  Ge1 Ge 0.21804 0.56904 0.78708 1.00000
  Ge2 Ge 0.78196 0.43096 0.21292 1.00000
  Ge3 Ge 0.56904 0.78196 0.35100 1.00000
  Ge4 Ge 0.43096 0.21804 0.64900 1.00000
  O1 O 0.64156 0.50897 0.73535 1.00000
  O2 O 0.90621 0.64156 0.13259 1.00000
  O3 O 0.77362 0.90621 0.26465 1.00000
  O4 O 0.50897 0.77362 0.86741 1.00000
  O5 O 0.09379 0.35844 0.86741 1.00000
  O6 O 0.35844 0.49103 0.26465 1.00000
  O7 O 0.49103 0.22638 0.13259 1.00000
  O8 O 0.22638 0.09379 0.73535 1.00000
  O9 O 0.55195 0.13916 0.69111 1.00000
  O10 O 0.13916 0.44805 0.58721 1.00000
  O11 O 0.86084 0.55195 0.41279 1.00000
  O12 O 0.44805 0.86084 0.30889 1.00000
  O13 O 0.86556 0.31620 0.18176 1.00000
  O14 O 0.31620 0.13444 0.45065 1.00000
  O15 O 0.68380 0.86556 0.54935 1.00000
  O16 O 0.13444 0.68380 0.81824 1.00000
Get direct link