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KBa3MnZn(Si2O7)2

Alexandria ALEX

Alex-ID: agm010379979 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
KBa3MnZn(Si2O7)2
Alex-ID
agm010379979
Elements
6
Sites
24
Space group
P1 (#1)
Crystal system
triclinic
Volume
380.93
ų
Cell a
5.5195
Å
Cell b
8.3080
Å
Cell c
8.3072
Å
α angle
90.24
°
β angle
90.07
°
γ angle
90.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBa3MnZn(Si2O7)2
K
1.00 · 4.2%
Ba
3.00 · 12.5%
Mn
1.00 · 4.2%
Zn
1.00 · 4.2%
Si
4.00 · 16.7%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.0144
eV/atom
Formation energy
-3.0288
eV/atom
Corrected total energy
-181.1162
eV
Raw total energy
-169.6032
eV

Electronic Structure

Indirect band gap
1.4108
eV
Direct band gap
1.4574
eV
DOS at Fermi level
-0.0003
Total magnetisation
3.8873
μB

Additional Information

Prototype ID

ABCD3E4F14_3_spg1

Decomposition

Mn2O3 K2Zn(SiO3)2 Ba2ZnSi2O7 BaSiO3

Computed at

2024-04-09 14:31:46.245500

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: agm010379979).

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 agm010379979
data_agm010379979
_cell_length_a     5.51947
_cell_length_b     8.30800
_cell_length_c     8.30721
_cell_angle_alpha  90.24329
_cell_angle_beta   90.07154
_cell_angle_gamma  90.27520
_cell_volume       380.92591
_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 0.48851 0.33896 0.82564 1.00000
  Ba1 Ba 0.50679 0.17231 0.34164 1.00000
  Ba2 Ba 0.49176 0.65591 0.16131 1.00000
  Ba3 Ba 0.51199 0.82978 0.66114 1.00000
  Mn1 Mn 0.00018 0.99951 0.00129 1.00000
  Zn1 Zn 0.00064 0.49852 0.49935 1.00000
  Si1 Si 0.02386 0.13665 0.63151 1.00000
  Si2 Si 0.97076 0.36985 0.13930 1.00000
  Si3 Si 0.03283 0.85934 0.36687 1.00000
  Si4 Si 0.97277 0.63406 0.86307 1.00000
  O1 O 0.73225 0.13290 0.62959 1.00000
  O2 O 0.26122 0.37066 0.15424 1.00000
  O3 O 0.74054 0.85605 0.36122 1.00000
  O4 O 0.26358 0.65021 0.86648 1.00000
  O5 O 0.16390 0.30059 0.57286 1.00000
  O6 O 0.85835 0.18988 0.09030 1.00000
  O7 O 0.17711 0.69400 0.41710 1.00000
  O8 O 0.84054 0.80485 0.92726 1.00000
  O9 O 0.83967 0.59056 0.69190 1.00000
  O10 O 0.15603 0.91923 0.19332 1.00000
  O11 O 0.81824 0.42714 0.30104 1.00000
  O12 O 0.13994 0.07738 0.80671 1.00000
  O13 O 0.87383 0.49576 0.99535 1.00000
  O14 O 0.13471 0.99589 0.50151 1.00000
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