Navigation

HEAS Data Platform · Materials Science Database

KSrMnV(GeO3)4

Alexandria ALEX

Alex-ID: agm010501427 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
KSrMnV(GeO3)4
Alex-ID
agm010501427
Elements
6
Sites
20
Space group
C2 (#5)
Crystal system
monoclinic
Volume
266.57
ų
Cell a
7.0240
Å
Cell b
7.0240
Å
Cell c
5.6458
Å
α angle
78.21
°
β angle
78.21
°
γ angle
84.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSrMnV(GeO3)4
K
1.00 · 5.0%
Sr
1.00 · 5.0%
Mn
1.00 · 5.0%
V
1.00 · 5.0%
Ge
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0141
eV/atom
Formation energy
-2.3473
eV/atom
Corrected total energy
-145.9934
eV
Raw total energy
-134.2031
eV

Electronic Structure

Indirect band gap
1.9683
eV
Direct band gap
2.0035
eV
DOS at Fermi level
0.0000
Total magnetisation
7.0000
μB

Additional Information

Prototype ID

ABCDE4F12_1_spg5

Decomposition

SrMn(GeO3)2 K2Mn(GeO3)2 SrGeO3 K4Ge9O20 KV3Ge2O9

Computed at

2024-04-08 03:00:33

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: agm010501427).

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 agm010501427
data_agm010501427
_cell_length_a     7.02400
_cell_length_b     7.02400
_cell_length_c     5.64576
_cell_angle_alpha  78.21175
_cell_angle_beta   78.21175
_cell_angle_gamma  84.80633
_cell_volume       266.57115
_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 0.30810 0.69190 0.50000 1.00000
  Sr1 Sr 0.69262 0.30738 0.00000 1.00000
  Mn1 Mn 0.90391 0.09609 0.50000 1.00000
  V1 V 0.09549 0.90451 0.00000 1.00000
  Ge1 Ge 0.81140 0.62476 0.45181 1.00000
  Ge2 Ge 0.37524 0.18860 0.54819 1.00000
  Ge3 Ge 0.19185 0.37900 0.03835 1.00000
  Ge4 Ge 0.62100 0.80815 0.96165 1.00000
  O1 O 0.66491 0.61953 0.22398 1.00000
  O2 O 0.38047 0.33509 0.77602 1.00000
  O3 O 0.33845 0.36196 0.26899 1.00000
  O4 O 0.63804 0.66155 0.73101 1.00000
  O5 O 0.90082 0.39046 0.55266 1.00000
  O6 O 0.60954 0.09918 0.44734 1.00000
  O7 O 0.09628 0.61642 0.96491 1.00000
  O8 O 0.38358 0.90372 0.03509 1.00000
  O9 O 0.96788 0.82054 0.35689 1.00000
  O10 O 0.17946 0.03212 0.64311 1.00000
  O11 O 0.03001 0.18911 0.10323 1.00000
  O12 O 0.81089 0.96999 0.89677 1.00000
Get direct link