Na6ZrCr5(SiO3)12

Alexandria ALEX

Alex-ID: agm011094516 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Na6ZrCr5(SiO3)12

Alex-ID

agm011094516

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

679.15

Å³

Cell a

6.6584

Cell b

9.4308

Cell c

11.3367

α angle

78.24

β angle

81.15

γ angle

78.97

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na6ZrCr5(SiO3)12

6.00 · 10.0%

1.00 · 1.7%

5.00 · 8.3%

12.00 · 20.0%

36.00 · 60.0%

Energy & Stability

Energy above hull

0.0157

eV/atom

Formation energy

-2.9372

eV/atom

Corrected total energy

-484.3835

Raw total energy

-449.0361

Electronic Structure

Indirect band gap

0.1724

Direct band gap

0.2216

DOS at Fermi level

3.7094

Total magnetisation

16.0000

μB

Additional Information

Prototype ID

AB5C6D12E36_0_spg1

Decomposition

NaCr(SiO3)2 Na2ZrSi4O11 ZrSiO4 Na2ZrSi2O7 Cr

Computed at

2024-12-28 22:56:09

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: agm011094516).

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 agm011094516
data_agm011094516
_cell_length_a     6.65843
_cell_length_b     9.43078
_cell_length_c     11.33668
_cell_angle_alpha  78.24248
_cell_angle_beta   81.14535
_cell_angle_gamma  78.96663
_cell_volume       679.14869
_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
  Na1 Na 0.29465 0.04980 0.34913 1.00000
  Na2 Na 0.29786 0.37217 0.67736 1.00000
  Na3 Na 0.70491 0.28230 0.98514 1.00000
  Na4 Na 0.31043 0.72618 0.02149 1.00000
  Na5 Na 0.70388 0.61427 0.32025 1.00000
  Na6 Na 0.69864 0.95006 0.64650 1.00000
  Zr1 Zr 0.09647 0.68329 0.78302 1.00000
  Cr1 Cr 0.09242 0.01869 0.11587 1.00000
  Cr2 Cr 0.09766 0.35554 0.44449 1.00000
  Cr3 Cr 0.90760 0.31269 0.21970 1.00000
  Cr4 Cr 0.89932 0.64847 0.54544 1.00000
  Cr5 Cr 0.89855 0.98470 0.88669 1.00000
  Si1 Si 0.20073 0.01338 0.62532 1.00000
  Si2 Si 0.37991 0.05444 0.85459 1.00000
  Si3 Si 0.20570 0.33389 0.96638 1.00000
  Si4 Si 0.38747 0.38863 0.18801 1.00000
  Si5 Si 0.61835 0.28016 0.47669 1.00000
  Si6 Si 0.20294 0.67351 0.28869 1.00000
  Si7 Si 0.79997 0.32436 0.70336 1.00000
  Si8 Si 0.37951 0.72366 0.51502 1.00000
  Si9 Si 0.62361 0.60709 0.82036 1.00000
  Si10 Si 0.79565 0.65666 0.04679 1.00000
  Si11 Si 0.61465 0.94598 0.14633 1.00000
  Si12 Si 0.79706 0.99456 0.37133 1.00000
  O1 O 0.10886 0.14510 0.52495 1.00000
  O2 O 0.34359 0.06776 0.71004 1.00000
  O3 O 0.03541 0.24648 0.05827 1.00000
  O4 O 0.38214 0.03054 0.13397 1.00000
  O5 O 0.35599 0.22411 0.88050 1.00000
  O6 O 0.19845 0.31021 0.27363 1.00000
  O7 O 0.10596 0.47035 0.86794 1.00000
  O8 O 0.63901 0.11197 0.44952 1.00000
  O9 O 0.04454 0.57320 0.37444 1.00000
  O10 O 0.38647 0.36644 0.46633 1.00000
  O11 O 0.80302 0.02324 0.05830 1.00000
  O12 O 0.65450 0.26781 0.62171 1.00000
  O13 O 0.34897 0.39528 0.04406 1.00000
  O14 O 0.19805 0.64376 0.60667 1.00000
  O15 O 0.88871 0.19188 0.80686 1.00000
  O16 O 0.62032 0.30285 0.19683 1.00000
  O17 O 0.96345 0.08611 0.27539 1.00000
  O18 O 0.64850 0.44289 0.78543 1.00000
  O19 O 0.36845 0.55975 0.20869 1.00000
  O20 O 0.03411 0.92349 0.72357 1.00000
  O21 O 0.38849 0.69141 0.81246 1.00000
  O22 O 0.10686 0.80837 0.18925 1.00000
  O23 O 0.80955 0.35471 0.39020 1.00000
  O24 O 0.65795 0.59259 0.96486 1.00000
  O25 O 0.33535 0.73911 0.37241 1.00000
  O26 O 0.18985 0.97863 0.94122 1.00000
  O27 O 0.60642 0.63583 0.52644 1.00000
  O28 O 0.96834 0.41224 0.60952 1.00000
  O29 O 0.35172 0.89072 0.54972 1.00000
  O30 O 0.89800 0.52311 0.14243 1.00000
  O31 O 0.79610 0.69667 0.73814 1.00000
  O32 O 0.63823 0.77512 0.12243 1.00000
  O33 O 0.61185 0.96874 0.86559 1.00000
  O34 O 0.95702 0.75316 0.95106 1.00000
  O35 O 0.65326 0.93712 0.28893 1.00000
  O36 O 0.89456 0.86480 0.47030 1.00000

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