KBa3MnCr(Si2O7)2

Alexandria ALEX

Alex-ID: agm010374044 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

KBa3MnCr(Si2O7)2

Alex-ID

agm010374044

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

381.84

Å³

Cell a

5.5401

Cell b

8.4886

Cell c

8.1226

α angle

91.61

β angle

90.15

γ angle

90.04

Composition

Element Composition (atomic fraction)

Composition Info

Formula

KBa3MnCr(Si2O7)2

1.00 · 4.2%

3.00 · 12.5%

1.00 · 4.2%

4.00 · 16.7%

14.00 · 58.3%

Energy & Stability

Energy above hull

0.0409

eV/atom

Formation energy

-3.0608

eV/atom

Corrected total energy

-190.2286

Raw total energy

-176.7027

Electronic Structure

Indirect band gap

1.7900

Direct band gap

1.7949

DOS at Fermi level

0.0000

Total magnetisation

8.0000

μB

Additional Information

Prototype ID

ABCD3E4F14_3_spg1

Decomposition

K2Si2O5 MnCr2O4 Ba2MnSi2O7 BaSiO3

Computed at

2024-05-15 03:47:12.131304

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: agm010374044).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010374044
data_agm010374044
_cell_length_a     5.54014
_cell_length_b     8.48856
_cell_length_c     8.12264
_cell_angle_alpha  91.61465
_cell_angle_beta   90.15095
_cell_angle_gamma  90.04135
_cell_volume       381.83718
_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 0.49474 0.16824 0.68144 1.00000
  Ba1 Ba 0.47980 0.67106 0.83896 1.00000
  Ba2 Ba 0.51193 0.83051 0.34835 1.00000
  Ba3 Ba 0.49724 0.33625 0.15685 1.00000
  Mn1 Mn 0.01359 0.50088 0.50196 1.00000
  Cr1 Cr 0.96245 0.01203 0.03096 1.00000
  Si1 Si 0.96319 0.37054 0.85865 1.00000
  Si2 Si 0.02514 0.87529 0.64816 1.00000
  Si3 Si 0.95850 0.63266 0.14205 1.00000
  Si4 Si 0.06470 0.12175 0.34735 1.00000
  O1 O 0.25434 0.38030 0.85871 1.00000
  O2 O 0.73406 0.86224 0.64438 1.00000
  O3 O 0.24980 0.63058 0.15450 1.00000
  O4 O 0.79499 0.10013 0.26640 1.00000
  O5 O 0.81719 0.41427 0.69110 1.00000
  O6 O 0.13714 0.93135 0.82999 1.00000
  O7 O 0.80908 0.57721 0.30569 1.00000
  O8 O 0.23016 0.05190 0.18743 1.00000
  O9 O 0.16582 0.29625 0.39700 1.00000
  O10 O 0.83972 0.80273 0.08843 1.00000
  O11 O 0.17212 0.71354 0.58827 1.00000
  O12 O 0.85268 0.20484 0.93119 1.00000
  O13 O 0.11677 0.00771 0.50720 1.00000
  O14 O 0.85486 0.50776 0.99498 1.00000

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