KNa2Zr(Si2O5)3

Alexandria ALEX

Alex-ID: agm010371763 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula

KNa2Zr(Si2O5)3

Alex-ID

agm010371763

Elements

Sites

Space group

Imma (#74)

Crystal system

orthorhombic

Volume

695.36

Å³

Cell a

10.1360

Cell b

10.1360

Cell c

10.1360

α angle

128.75

β angle

116.23

γ angle

86.11

Composition

Element Composition (atomic fraction)

Composition Info

Formula

KNa2Zr(Si2O5)3

2.00 · 4.0%

4.00 · 8.0%

2.00 · 4.0%

12.00 · 24.0%

30.00 · 60.0%

Energy & Stability

Energy above hull

0.0577

eV/atom

Formation energy

-3.0783

eV/atom

Corrected total energy

-392.3127

Raw total energy

-371.2439

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.1991

DOS at Fermi level

3.8627

Total magnetisation

1.8243

μB

Additional Information

Prototype ID

ABC2D6E15_2_spg74

Decomposition

K2Zr(Si2O5)3 Na2Si2O5 Na2ZrSi4O11 ZrSi2

Computed at

2025-02-04 00:03:15

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: agm010371763).

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 agm010371763
data_agm010371763
_cell_length_a     10.13597
_cell_length_b     10.13597
_cell_length_c     10.13597
_cell_angle_alpha  128.74763
_cell_angle_beta   116.22532
_cell_angle_gamma  86.11274
_cell_volume       695.35835
_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 0.58519 0.75000 0.83519 1.00000
  K2 K 0.41481 0.25000 0.16481 1.00000
  Na1 Na 0.75388 0.25388 0.00000 1.00000
  Na2 Na 0.24612 0.74612 0.00000 1.00000
  Na3 Na 0.75388 0.75388 0.50000 1.00000
  Na4 Na 0.24612 0.24612 0.50000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.50000 0.50000 0.00000 1.00000
  Si1 Si 0.83315 0.52717 0.64762 1.00000
  Si2 Si 0.12906 0.85178 0.27728 1.00000
  Si3 Si 0.62046 0.31447 0.64762 1.00000
  Si4 Si 0.07450 0.35178 0.72272 1.00000
  Si5 Si 0.92550 0.64822 0.27728 1.00000
  Si6 Si 0.16685 0.81447 0.69402 1.00000
  Si7 Si 0.16685 0.47283 0.35238 1.00000
  Si8 Si 0.87094 0.14822 0.72272 1.00000
  Si9 Si 0.37954 0.02717 0.69402 1.00000
  Si10 Si 0.37954 0.68553 0.35238 1.00000
  Si11 Si 0.83315 0.18553 0.30598 1.00000
  Si12 Si 0.62046 0.97283 0.30598 1.00000
  O1 O 0.49461 0.22292 0.88138 1.00000
  O2 O 0.99478 0.51472 0.78086 1.00000
  O3 O 0.50539 0.77708 0.11862 1.00000
  O4 O 0.89578 0.06964 0.82613 1.00000
  O5 O 0.99478 0.21392 0.48006 1.00000
  O6 O 0.15846 0.88678 0.88138 1.00000
  O7 O 0.69102 0.45997 0.65100 1.00000
  O8 O 0.15846 0.27708 0.27169 1.00000
  O9 O 0.74351 0.56964 0.17387 1.00000
  O10 O 0.76614 0.98528 0.48006 1.00000
  O11 O 0.30898 0.54003 0.34900 1.00000
  O12 O 0.10422 0.93036 0.17387 1.00000
  O13 O 0.49461 0.61322 0.27169 1.00000
  O14 O 0.00522 0.78608 0.51994 1.00000
  O15 O 0.84154 0.11322 0.11862 1.00000
  O16 O 0.20780 0.62211 0.58569 1.00000
  O17 O 0.00522 0.48528 0.21914 1.00000
  O18 O 0.53641 0.12211 0.41431 1.00000
  O19 O 0.84154 0.72292 0.72831 1.00000
  O20 O 0.30898 0.95997 0.76895 1.00000
  O21 O 0.96692 0.75000 0.21692 1.00000
  O22 O 0.50539 0.38678 0.72831 1.00000
  O23 O 0.69102 0.04003 0.23105 1.00000
  O24 O 0.03308 0.25000 0.78308 1.00000
  O25 O 0.23386 0.71392 0.21914 1.00000
  O26 O 0.76614 0.28608 0.78086 1.00000
  O27 O 0.23386 0.01472 0.51994 1.00000
  O28 O 0.46359 0.87789 0.58569 1.00000
  O29 O 0.25649 0.43036 0.82613 1.00000
  O30 O 0.79220 0.37789 0.41431 1.00000

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