KCa3MnZn(Si2O7)2

Alexandria ALEX

Alex-ID: agm010381069 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

KCa3MnZn(Si2O7)2

Alex-ID

agm010381069

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

327.85

Å³

Cell a

5.2364

Cell b

7.7525

Cell c

8.1017

α angle

93.69

β angle

92.68

γ angle

90.10

Composition

Element Composition (atomic fraction)

Composition Info

Formula

KCa3MnZn(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

0.0216

eV/atom

Formation energy

-3.0498

eV/atom

Corrected total energy

-181.8578

Raw total energy

-170.3449

Electronic Structure

Indirect band gap

1.9417

Direct band gap

1.9717

DOS at Fermi level

0.0000

Total magnetisation

3.9982

μB

Additional Information

Prototype ID

ABCD3E4F14_3_spg1

Decomposition

Mn2ZnO4 K2Zn(SiO3)2 CaSiO3

Computed at

2024-04-23 06:02:22.612087

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: agm010381069).

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 agm010381069
data_agm010381069
_cell_length_a     5.23638
_cell_length_b     7.75251
_cell_length_c     8.10173
_cell_angle_alpha  93.69011
_cell_angle_beta   92.68210
_cell_angle_gamma  90.09700
_cell_volume       327.84535
_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 0.47112 0.16029 0.30866 1.00000
  Ca1 Ca 0.47737 0.65364 0.20097 1.00000
  Ca2 Ca 0.51138 0.84694 0.64928 1.00000
  Ca3 Ca 0.51194 0.33492 0.81770 1.00000
  Mn1 Mn 0.93989 0.95258 0.98276 1.00000
  Zn1 Zn 0.01642 0.50465 0.50197 1.00000
  Si1 Si 0.00011 0.36494 0.11419 1.00000
  Si2 Si 0.94582 0.84808 0.37266 1.00000
  Si3 Si 0.12644 0.64720 0.86160 1.00000
  Si4 Si 0.95503 0.14516 0.64907 1.00000
  O1 O 0.69622 0.40166 0.09187 1.00000
  O2 O 0.25262 0.83170 0.38990 1.00000
  O3 O 0.84032 0.73278 0.84586 1.00000
  O4 O 0.26019 0.12729 0.67606 1.00000
  O5 O 0.15379 0.44311 0.28430 1.00000
  O6 O 0.81616 0.86243 0.18583 1.00000
  O7 O 0.26714 0.58967 0.68955 1.00000
  O8 O 0.78563 0.07708 0.80180 1.00000
  O9 O 0.83211 0.33591 0.62215 1.00000
  O10 O 0.29086 0.80108 0.96650 1.00000
  O11 O 0.77683 0.69161 0.44658 1.00000
  O12 O 0.07834 0.15996 0.08925 1.00000
  O13 O 0.84473 0.02015 0.48635 1.00000
  O14 O 0.14956 0.46716 0.96515 1.00000

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