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KCa3Mg3V(GeO3)8

Alexandria ALEX

Alex-ID: agm010343454 · Space group: P2 (#3)

Alexandria Database API

Basic Information

Formula
KCa3Mg3V(GeO3)8
Alex-ID
agm010343454
Elements
6
Sites
40
Space group
P2 (#3)
Crystal system
monoclinic
Volume
501.38
ų
Cell a
5.5424
Å
Cell b
9.1822
Å
Cell c
10.2096
Å
α angle
90.00
°
β angle
105.21
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCa3Mg3V(GeO3)8
K
1.00 · 2.5%
Ca
3.00 · 7.5%
Mg
3.00 · 7.5%
V
1.00 · 2.5%
Ge
8.00 · 20.0%
O
24.00 · 60.0%

Energy & Stability

Energy above hull
0.0104
eV/atom
Formation energy
-2.5641
eV/atom
Corrected total energy
-279.5100
eV
Raw total energy
-260.9730
eV

Electronic Structure

Indirect band gap
2.1722
eV
Direct band gap
2.1722
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC3D3E8F24_0_spg3

Decomposition

K4Ge9O20 CaMgGeO4 CaMg(GeO3)2 KV3Ge2O9

Computed at

2024-12-22 20:43:10

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: agm010343454).

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 agm010343454
data_agm010343454
_cell_length_a     5.54245
_cell_length_b     9.18222
_cell_length_c     10.20959
_cell_angle_alpha  90.00000
_cell_angle_beta   105.21326
_cell_angle_gamma  90.00000
_cell_volume       501.37790
_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 0.18769 0.50000 1.00000
  Ca1 Ca 0.00000 0.69924 0.00000 1.00000
  Ca2 Ca 0.00000 0.80718 0.50000 1.00000
  Ca3 Ca 0.50000 0.30122 0.00000 1.00000
  Mg1 Mg 0.50000 0.59496 0.50000 1.00000
  Mg2 Mg 0.00000 0.08940 0.00000 1.00000
  Mg3 Mg 0.50000 0.91039 0.00000 1.00000
  V1 V 0.00000 0.40961 0.50000 1.00000
  Ge1 Ge 0.68646 0.90101 0.71576 1.00000
  Ge2 Ge 0.18352 0.40288 0.21545 1.00000
  Ge3 Ge 0.31354 0.90101 0.28424 1.00000
  Ge4 Ge 0.81648 0.40288 0.78455 1.00000
  Ge5 Ge 0.81512 0.09598 0.28267 1.00000
  Ge6 Ge 0.31101 0.59680 0.78712 1.00000
  Ge7 Ge 0.18488 0.09598 0.71733 1.00000
  Ge8 Ge 0.68899 0.59680 0.21288 1.00000
  O1 O 0.77576 0.90937 0.89307 1.00000
  O2 O 0.25978 0.42698 0.39265 1.00000
  O3 O 0.22424 0.90937 0.10693 1.00000
  O4 O 0.74022 0.42698 0.60735 1.00000
  O5 O 0.72409 0.09146 0.10534 1.00000
  O6 O 0.21958 0.58647 0.60868 1.00000
  O7 O 0.27591 0.09146 0.89466 1.00000
  O8 O 0.78042 0.58647 0.39132 1.00000
  O9 O 0.71449 0.73900 0.63414 1.00000
  O10 O 0.22246 0.23940 0.13923 1.00000
  O11 O 0.28551 0.73900 0.36586 1.00000
  O12 O 0.77754 0.23940 0.86077 1.00000
  O13 O 0.81033 0.26766 0.35478 1.00000
  O14 O 0.27981 0.75942 0.86612 1.00000
  O15 O 0.18967 0.26766 0.64522 1.00000
  O16 O 0.72019 0.75942 0.13388 1.00000
  O17 O 0.37211 0.96917 0.64734 1.00000
  O18 O 0.87601 0.47530 0.13555 1.00000
  O19 O 0.62789 0.96917 0.35266 1.00000
  O20 O 0.12399 0.47530 0.86445 1.00000
  O21 O 0.11329 0.01413 0.35794 1.00000
  O22 O 0.62156 0.52459 0.85752 1.00000
  O23 O 0.88671 0.01413 0.64206 1.00000
  O24 O 0.37844 0.52459 0.14248 1.00000
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