KCa5Mn5Cr(SiO3)12

Alexandria ALEX

Alex-ID: agm010357785 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula

KCa5Mn5Cr(SiO3)12

Alex-ID

agm010357785

Elements

Sites

Space group

C2 (#5)

Crystal system

monoclinic

Volume

716.45

Å³

Cell a

6.8107

Cell b

6.8107

Cell c

16.0677

α angle

78.77

β angle

78.77

γ angle

85.53

Composition

Element Composition (atomic fraction)

Composition Info

Formula

KCa5Mn5Cr(SiO3)12

1.00 · 1.7%

5.00 · 8.3%

1.00 · 1.7%

12.00 · 20.0%

36.00 · 60.0%

Energy & Stability

Energy above hull

0.0236

eV/atom

Formation energy

-3.0683

eV/atom

Corrected total energy

-494.2521

Raw total energy

-458.5525

Electronic Structure

Indirect band gap

1.5503

Direct band gap

1.5790

DOS at Fermi level

-0.0001

Total magnetisation

28.0000

μB

Additional Information

Prototype ID

ABC5D5E12F36_0_spg5

Decomposition

K2Mn(Si2O5)2 CaSiO3 MnCr2O4 CaMn4(SiO3)5 SiO2

Computed at

2024-08-24 23:49:45.958110

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: agm010357785).

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 agm010357785
data_agm010357785
_cell_length_a     6.81071
_cell_length_b     6.81071
_cell_length_c     16.06775
_cell_angle_alpha  78.77431
_cell_angle_beta   78.77431
_cell_angle_gamma  85.53414
_cell_volume       716.45000
_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 0.69486 0.30514 0.00000 1.00000
  Ca1 Ca 0.28957 0.68823 0.83204 1.00000
  Ca2 Ca 0.69824 0.29990 0.66965 1.00000
  Ca3 Ca 0.29950 0.70050 0.50000 1.00000
  Ca4 Ca 0.70010 0.30176 0.33035 1.00000
  Ca5 Ca 0.31177 0.71043 0.16796 1.00000
  Mn1 Mn 0.90526 0.10470 0.83508 1.00000
  Mn2 Mn 0.09419 0.90798 0.66533 1.00000
  Mn3 Mn 0.89967 0.10033 0.50000 1.00000
  Mn4 Mn 0.09202 0.90581 0.33467 1.00000
  Mn5 Mn 0.89530 0.09474 0.16492 1.00000
  Cr1 Cr 0.10128 0.89872 0.00000 1.00000
  Si1 Si 0.80857 0.62652 0.82567 1.00000
  Si2 Si 0.37775 0.19380 0.84103 1.00000
  Si3 Si 0.61674 0.80646 0.66296 1.00000
  Si4 Si 0.19595 0.37684 0.67098 1.00000
  Si5 Si 0.79977 0.62314 0.49727 1.00000
  Si6 Si 0.37686 0.20023 0.50273 1.00000
  Si7 Si 0.62316 0.80405 0.32902 1.00000
  Si8 Si 0.19354 0.38326 0.33704 1.00000
  Si9 Si 0.80620 0.62225 0.15897 1.00000
  Si10 Si 0.37348 0.19143 0.17433 1.00000
  Si11 Si 0.62538 0.79887 0.99287 1.00000
  Si12 Si 0.20113 0.37462 0.00713 1.00000
  O1 O 0.63373 0.67667 0.91130 1.00000
  O2 O 0.90899 0.40795 0.84829 1.00000
  O3 O 0.97026 0.80190 0.79916 1.00000
  O4 O 0.21295 0.01801 0.87465 1.00000
  O5 O 0.60630 0.12192 0.81356 1.00000
  O6 O 0.67170 0.63260 0.74758 1.00000
  O7 O 0.33197 0.35187 0.75035 1.00000
  O8 O 0.39053 0.87991 0.69651 1.00000
  O9 O 0.78194 0.97701 0.63460 1.00000
  O10 O 0.02565 0.21155 0.69812 1.00000
  O11 O 0.12753 0.60652 0.64200 1.00000
  O12 O 0.62589 0.67724 0.58250 1.00000
  O13 O 0.36532 0.32981 0.58310 1.00000
  O14 O 0.87227 0.39638 0.52971 1.00000
  O15 O 0.97121 0.78796 0.46910 1.00000
  O16 O 0.21204 0.02879 0.53090 1.00000
  O17 O 0.60362 0.12773 0.47029 1.00000
  O18 O 0.67019 0.63468 0.41690 1.00000
  O19 O 0.32276 0.37411 0.41750 1.00000
  O20 O 0.39348 0.87247 0.35800 1.00000
  O21 O 0.78845 0.97435 0.30188 1.00000
  O22 O 0.02299 0.21806 0.36540 1.00000
  O23 O 0.12009 0.60947 0.30349 1.00000
  O24 O 0.64813 0.66803 0.24965 1.00000
  O25 O 0.36740 0.32830 0.25242 1.00000
  O26 O 0.87808 0.39370 0.18644 1.00000
  O27 O 0.98199 0.78705 0.12535 1.00000
  O28 O 0.19810 0.02974 0.20084 1.00000
  O29 O 0.59205 0.09101 0.15171 1.00000
  O30 O 0.65679 0.64317 0.08586 1.00000
  O31 O 0.32333 0.36627 0.08870 1.00000
  O32 O 0.39346 0.87940 0.02026 1.00000
  O33 O 0.81678 0.94367 0.96896 1.00000
  O34 O 0.05633 0.18322 0.03104 1.00000
  O35 O 0.12060 0.60654 0.97974 1.00000
  O36 O 0.35683 0.34321 0.91414 1.00000

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