KCa9YNi9(GeO3)20

Alexandria ALEX

Alex-ID: agm010342644 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula

KCa9YNi9(GeO3)20

Alex-ID

agm010342644

Elements

Sites

100

Space group

C2 (#5)

Crystal system

monoclinic

Volume

1,245.51

Å³

Cell a

6.8755

Cell b

6.8755

Cell c

26.6881

α angle

85.47

β angle

94.53

γ angle

96.89

Composition

Element Composition (atomic fraction)

Composition Info

Formula

KCa9YNi9(GeO3)20

1.00 · 1.0%

9.00 · 9.0%

1.00 · 1.0%

9.00 · 9.0%

20.00 · 20.0%

60.00 · 60.0%

Energy & Stability

Energy above hull

0.0116

eV/atom

Formation energy

-2.2527

eV/atom

Corrected total energy

-692.7525

Raw total energy

-631.1391

Electronic Structure

Indirect band gap

2.7174

Direct band gap

2.7541

DOS at Fermi level

0.0000

Total magnetisation

17.9212

μB

Additional Information

Prototype ID

ABC9D9E20F60_0_spg5

Decomposition

CaNi(GeO3)2 CaY2(GeO3)4 CaGeO3 K4Ge9O20 Ni2GeO4

Computed at

2024-12-26 04:23:10.611566

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: agm010342644).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010342644
data_agm010342644
_cell_length_a     6.87553
_cell_length_b     6.87553
_cell_length_c     26.68806
_cell_angle_alpha  85.46665
_cell_angle_beta   94.53335
_cell_angle_gamma  96.88854
_cell_volume       1245.50698
_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 0.74162 0.74162 0.50000 1.00000
  Ca1 Ca 0.46964 0.24637 0.60584 1.00000
  Ca2 Ca 0.94839 0.54545 0.70431 1.00000
  Ca3 Ca 0.65297 0.04908 0.80195 1.00000
  Ca4 Ca 0.14891 0.34648 0.90092 1.00000
  Ca5 Ca 0.85058 0.85058 0.00000 1.00000
  Ca6 Ca 0.34648 0.14891 0.09908 1.00000
  Ca7 Ca 0.04908 0.65297 0.19805 1.00000
  Ca8 Ca 0.54545 0.94839 0.29569 1.00000
  Ca9 Ca 0.24637 0.46964 0.39416 1.00000
  Y1 Y 0.14010 0.14010 0.50000 1.00000
  Ni1 Ni 0.06189 0.85410 0.60543 1.00000
  Ni2 Ni 0.34100 0.93549 0.70296 1.00000
  Ni3 Ni 0.26245 0.65843 0.80215 1.00000
  Ni4 Ni 0.53926 0.73761 0.90105 1.00000
  Ni5 Ni 0.45991 0.45991 0.00000 1.00000
  Ni6 Ni 0.73761 0.53926 0.09895 1.00000
  Ni7 Ni 0.65843 0.26245 0.19785 1.00000
  Ni8 Ni 0.93549 0.34100 0.29704 1.00000
  Ni9 Ni 0.85410 0.06189 0.39457 1.00000
  Ge1 Ge 0.54217 0.75694 0.60868 1.00000
  Ge2 Ge 0.96051 0.34041 0.59944 1.00000
  Ge3 Ge 0.44303 0.45855 0.70842 1.00000
  Ge4 Ge 0.86204 0.03765 0.69680 1.00000
  Ge5 Ge 0.73993 0.55648 0.80807 1.00000
  Ge6 Ge 0.15917 0.13587 0.79602 1.00000
  Ge7 Ge 0.64165 0.25888 0.90691 1.00000
  Ge8 Ge 0.06127 0.83978 0.89510 1.00000
  Ge9 Ge 0.93823 0.35745 0.00587 1.00000
  Ge10 Ge 0.35745 0.93823 0.99413 1.00000
  Ge11 Ge 0.83978 0.06127 0.10490 1.00000
  Ge12 Ge 0.25888 0.64165 0.09309 1.00000
  Ge13 Ge 0.13587 0.15917 0.20398 1.00000
  Ge14 Ge 0.55648 0.73993 0.19193 1.00000
  Ge15 Ge 0.03765 0.86204 0.30320 1.00000
  Ge16 Ge 0.45855 0.44303 0.29158 1.00000
  Ge17 Ge 0.34041 0.96051 0.40056 1.00000
  Ge18 Ge 0.75694 0.54217 0.39132 1.00000
  Ge19 Ge 0.25587 0.66884 0.50678 1.00000
  Ge20 Ge 0.66884 0.25587 0.49322 1.00000
  O1 O 0.43408 0.60489 0.55690 1.00000
  O2 O 0.76315 0.88197 0.59223 1.00000
  O3 O 0.37033 0.90516 0.62622 1.00000
  O4 O 0.11908 0.17839 0.58302 1.00000
  O5 O 0.06199 0.55879 0.62326 1.00000
  O6 O 0.58958 0.55944 0.65573 1.00000
  O7 O 0.80975 0.23604 0.65057 1.00000
  O8 O 0.33941 0.23767 0.68541 1.00000
  O9 O 0.29240 0.62571 0.72611 1.00000
  O10 O 0.03404 0.88898 0.68082 1.00000
  O11 O 0.64338 0.92988 0.72030 1.00000
  O12 O 0.63718 0.40773 0.75594 1.00000
  O13 O 0.96673 0.18900 0.74838 1.00000
  O14 O 0.95948 0.66420 0.78502 1.00000
  O15 O 0.57154 0.70690 0.82518 1.00000
  O16 O 0.31083 0.96824 0.77889 1.00000
  O17 O 0.26635 0.35499 0.81948 1.00000
  O18 O 0.79316 0.36378 0.85554 1.00000
  O19 O 0.00730 0.03133 0.84729 1.00000
  O20 O 0.53527 0.04013 0.88320 1.00000
  O21 O 0.49109 0.42726 0.92413 1.00000
  O22 O 0.22969 0.68905 0.87796 1.00000
  O23 O 0.84238 0.73287 0.91867 1.00000
  O24 O 0.83287 0.20485 0.95479 1.00000
  O25 O 0.16652 0.99243 0.94617 1.00000
  O26 O 0.15703 0.46402 0.98221 1.00000
  O27 O 0.77002 0.50822 0.02311 1.00000
  O28 O 0.50822 0.77002 0.97689 1.00000
  O29 O 0.46402 0.15703 0.01779 1.00000
  O30 O 0.99243 0.16652 0.05383 1.00000
  O31 O 0.20485 0.83287 0.04521 1.00000
  O32 O 0.73287 0.84238 0.08133 1.00000
  O33 O 0.68905 0.22969 0.12204 1.00000
  O34 O 0.42726 0.49109 0.07587 1.00000
  O35 O 0.04013 0.53527 0.11680 1.00000
  O36 O 0.03133 0.00730 0.15271 1.00000
  O37 O 0.36378 0.79316 0.14446 1.00000
  O38 O 0.35499 0.26635 0.18052 1.00000
  O39 O 0.96824 0.31083 0.22111 1.00000
  O40 O 0.70690 0.57154 0.17482 1.00000
  O41 O 0.66420 0.95948 0.21498 1.00000
  O42 O 0.18900 0.96673 0.25162 1.00000
  O43 O 0.40773 0.63718 0.24406 1.00000
  O44 O 0.92988 0.64338 0.27970 1.00000
  O45 O 0.88898 0.03404 0.31918 1.00000
  O46 O 0.62571 0.29240 0.27389 1.00000
  O47 O 0.23767 0.33941 0.31459 1.00000
  O48 O 0.23604 0.80975 0.34943 1.00000
  O49 O 0.55944 0.58958 0.34427 1.00000
  O50 O 0.55879 0.06199 0.37674 1.00000
  O51 O 0.17839 0.11908 0.41698 1.00000
  O52 O 0.90516 0.37033 0.37378 1.00000
  O53 O 0.88197 0.76315 0.40777 1.00000
  O54 O 0.37980 0.77749 0.45140 1.00000
  O55 O 0.60489 0.43408 0.44310 1.00000
  O56 O 0.14394 0.45728 0.48069 1.00000
  O57 O 0.10783 0.82461 0.52960 1.00000
  O58 O 0.82461 0.10783 0.47040 1.00000
  O59 O 0.45728 0.14394 0.51931 1.00000
  O60 O 0.77749 0.37980 0.54860 1.00000

Get direct link