KNa3Ga4(SiO4)4

Alexandria ALEX

Alex-ID: agm010996502 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

KNa3Ga4(SiO4)4

Alex-ID

agm010996502

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

784.13

Å³

Cell a

8.5696

Cell b

10.1786

Cell c

10.2735

α angle

61.05

β angle

89.56

γ angle

89.58

Composition

Element Composition (atomic fraction)

Composition Info

Formula

KNa3Ga4(SiO4)4

2.00 · 3.6%

6.00 · 10.7%

8.00 · 14.3%

32.00 · 57.1%

Energy & Stability

Energy above hull

0.0195

eV/atom

Formation energy

-2.7118

eV/atom

Corrected total energy

-388.2583

Raw total energy

-365.7850

Electronic Structure

Indirect band gap

3.5249

Direct band gap

3.5572

DOS at Fermi level

0.0000

Total magnetisation

0.0216

μB

Additional Information

Prototype ID

AB3C4D4E16_15_spg1

Decomposition

NaGaSiO4 KNa2Ga3(SiO4)3

Computed at

2025-02-01 07:54:05

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: agm010996502).

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 agm010996502
data_agm010996502
_cell_length_a     8.56962
_cell_length_b     10.17856
_cell_length_c     10.27353
_cell_angle_alpha  61.05160
_cell_angle_beta   89.56117
_cell_angle_gamma  89.58197
_cell_volume       784.12781
_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 0.02550 0.00304 0.01017 1.00000
  K2 K 0.53062 0.01494 0.99518 1.00000
  Na1 Na 0.51519 0.56184 0.98727 1.00000
  Na2 Na 0.50504 0.43500 0.55343 1.00000
  Na3 Na 0.51346 0.99570 0.45350 1.00000
  Na4 Na 0.02603 0.00517 0.54773 1.00000
  Na5 Na 0.99992 0.56509 0.45478 1.00000
  Na6 Na 0.00973 0.44084 0.00505 1.00000
  Ga1 Ga 0.31567 0.24104 0.09323 1.00000
  Ga2 Ga 0.81872 0.34267 0.34036 1.00000
  Ga3 Ga 0.80848 0.90562 0.33975 1.00000
  Ga4 Ga 0.20192 0.89973 0.33166 1.00000
  Ga5 Ga 0.32326 0.09935 0.66960 1.00000
  Ga6 Ga 0.32197 0.65821 0.65991 1.00000
  Ga7 Ga 0.81681 0.76216 0.89846 1.00000
  Ga8 Ga 0.82711 0.32557 0.76674 1.00000
  Si1 Si 0.31914 0.66507 0.23228 1.00000
  Si2 Si 0.67783 0.66944 0.23307 1.00000
  Si3 Si 0.69530 0.23972 0.10665 1.00000
  Si4 Si 0.19795 0.34478 0.33681 1.00000
  Si5 Si 0.70113 0.09873 0.66251 1.00000
  Si6 Si 0.70157 0.65005 0.66624 1.00000
  Si7 Si 0.20008 0.75738 0.90213 1.00000
  Si8 Si 0.19064 0.33658 0.75904 1.00000
  O1 O 0.30370 0.72499 0.05227 1.00000
  O2 O 0.68395 0.70795 0.05946 1.00000
  O3 O 0.49525 0.71111 0.26046 1.00000
  O4 O 0.52009 0.31153 0.05089 1.00000
  O5 O 0.78955 0.34357 0.16261 1.00000
  O6 O 0.21555 0.33871 0.18258 1.00000
  O7 O 0.70203 0.49129 0.35172 1.00000
  O8 O 0.31491 0.47965 0.32887 1.00000
  O9 O 0.02145 0.39610 0.35402 1.00000
  O10 O 0.67145 0.06448 0.23574 1.00000
  O11 O 0.31386 0.03848 0.17171 1.00000
  O12 O 0.24806 0.18297 0.47747 1.00000
  O13 O 0.77841 0.15407 0.49721 1.00000
  O14 O 0.00504 0.97156 0.33398 1.00000
  O15 O 0.68285 0.23646 0.70169 1.00000
  O16 O 0.80078 0.77474 0.26081 1.00000
  O17 O 0.33150 0.23464 0.74053 1.00000
  O18 O 0.18535 0.73901 0.28833 1.00000
  O19 O 0.52463 0.03269 0.66753 1.00000
  O20 O 0.28854 0.84986 0.51262 1.00000
  O21 O 0.72846 0.82104 0.53097 1.00000
  O22 O 0.81475 0.96746 0.78609 1.00000
  O23 O 0.19576 0.93825 0.78758 1.00000
  O24 O 0.52483 0.59034 0.66574 1.00000
  O25 O 0.82164 0.53178 0.64976 1.00000
  O26 O 0.21271 0.51440 0.63461 1.00000
  O27 O 0.73261 0.64606 0.82567 1.00000
  O28 O 0.28786 0.65582 0.84073 1.00000
  O29 O 0.02087 0.69939 0.95430 1.00000
  O30 O 0.02424 0.27436 0.73250 1.00000
  O31 O 0.19035 0.31789 0.92578 1.00000
  O32 O 0.79952 0.24168 0.97022 1.00000

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