NaSr3ZrZn3(GeO3)8

Alexandria ALEX

Alex-ID: agm010417841 · Space group: P2/c (#13)

Alexandria Database API

Basic Information

Formula

NaSr3ZrZn3(GeO3)8

Alex-ID

agm010417841

Elements

Sites

Space group

P2/c (#13)

Crystal system

monoclinic

Volume

1,065.79

Å³

Cell a

5.6219

Cell b

18.8460

Cell c

10.4279

α angle

90.00

β angle

105.28

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NaSr3ZrZn3(GeO3)8

2.00 · 2.5%

6.00 · 7.5%

2.00 · 2.5%

6.00 · 7.5%

16.00 · 20.0%

48.00 · 60.0%

Energy & Stability

Energy above hull

0.0483

eV/atom

Formation energy

-2.3904

eV/atom

Corrected total energy

-540.6479

Raw total energy

-506.9380

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

4.3759

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

ABC3D3E8F24_1_spg13

Decomposition

SrGe4O9 SrZrGe2O7 Sr2ZnGe2O7 Zn2GeO4 Na4Ge9O20 Ge

Computed at

2025-03-06 07:29:29

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: agm010417841).

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 agm010417841
data_agm010417841
_cell_length_a     5.62190
_cell_length_b     18.84604
_cell_length_c     10.42789
_cell_angle_alpha  90.00000
_cell_angle_beta   105.27971
_cell_angle_gamma  90.00000
_cell_volume       1065.78604
_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 0.00000 0.46628 0.25000 1.00000
  Na2 Na 0.00000 0.53372 0.75000 1.00000
  Sr1 Sr 0.50000 0.72426 0.75000 1.00000
  Sr2 Sr 0.00000 0.97220 0.25000 1.00000
  Sr3 Sr 0.50000 0.21811 0.75000 1.00000
  Sr4 Sr 0.50000 0.78189 0.25000 1.00000
  Sr5 Sr 0.00000 0.02780 0.75000 1.00000
  Sr6 Sr 0.50000 0.27574 0.25000 1.00000
  Zr1 Zr 0.50000 0.42554 0.75000 1.00000
  Zr2 Zr 0.50000 0.57446 0.25000 1.00000
  Zn1 Zn 0.00000 0.67933 0.25000 1.00000
  Zn2 Zn 0.50000 0.92271 0.75000 1.00000
  Zn3 Zn 0.00000 0.83035 0.75000 1.00000
  Zn4 Zn 0.00000 0.16965 0.25000 1.00000
  Zn5 Zn 0.50000 0.07729 0.25000 1.00000
  Zn6 Zn 0.00000 0.32067 0.75000 1.00000
  Ge1 Ge 0.17601 0.82734 0.46865 1.00000
  Ge2 Ge 0.82399 0.82734 0.03135 1.00000
  Ge3 Ge 0.67717 0.07675 0.96935 1.00000
  Ge4 Ge 0.18367 0.67260 0.96376 1.00000
  Ge5 Ge 0.32283 0.07675 0.53065 1.00000
  Ge6 Ge 0.18367 0.32740 0.46376 1.00000
  Ge7 Ge 0.81633 0.67260 0.53624 1.00000
  Ge8 Ge 0.67717 0.92325 0.46935 1.00000
  Ge9 Ge 0.81633 0.32740 0.03624 1.00000
  Ge10 Ge 0.68564 0.57884 0.96295 1.00000
  Ge11 Ge 0.32283 0.92325 0.03065 1.00000
  Ge12 Ge 0.17601 0.17266 0.96865 1.00000
  Ge13 Ge 0.31436 0.57884 0.53705 1.00000
  Ge14 Ge 0.82399 0.17266 0.53135 1.00000
  Ge15 Ge 0.68564 0.42116 0.46295 1.00000
  Ge16 Ge 0.31436 0.42116 0.03705 1.00000
  O1 O 0.87868 0.63573 0.89299 1.00000
  O2 O 0.37303 0.88502 0.39514 1.00000
  O3 O 0.20659 0.74600 0.39164 1.00000
  O4 O 0.87121 0.13593 0.89459 1.00000
  O5 O 0.26852 0.83237 0.64264 1.00000
  O6 O 0.73148 0.83237 0.85736 1.00000
  O7 O 0.70688 0.99618 0.89345 1.00000
  O8 O 0.37891 0.38640 0.39288 1.00000
  O9 O 0.12132 0.63573 0.60701 1.00000
  O10 O 0.79341 0.74600 0.10836 1.00000
  O11 O 0.77001 0.08255 0.14359 1.00000
  O12 O 0.21283 0.75520 0.89598 1.00000
  O13 O 0.87121 0.86407 0.39459 1.00000
  O14 O 0.27645 0.66400 0.14244 1.00000
  O15 O 0.22999 0.08255 0.35641 1.00000
  O16 O 0.21283 0.24480 0.39598 1.00000
  O17 O 0.62697 0.88502 0.10486 1.00000
  O18 O 0.29312 0.99618 0.60655 1.00000
  O19 O 0.72355 0.66400 0.35756 1.00000
  O20 O 0.27645 0.33600 0.64244 1.00000
  O21 O 0.70688 0.00382 0.39345 1.00000
  O22 O 0.37303 0.11498 0.89514 1.00000
  O23 O 0.78717 0.75520 0.60402 1.00000
  O24 O 0.77001 0.91745 0.64359 1.00000
  O25 O 0.72355 0.33600 0.85756 1.00000
  O26 O 0.70354 0.49597 0.88518 1.00000
  O27 O 0.12879 0.13593 0.60541 1.00000
  O28 O 0.78717 0.24480 0.10402 1.00000
  O29 O 0.22999 0.91745 0.85641 1.00000
  O30 O 0.76845 0.58034 0.13907 1.00000
  O31 O 0.20659 0.25400 0.89164 1.00000
  O32 O 0.87868 0.36427 0.39299 1.00000
  O33 O 0.29312 0.00382 0.10655 1.00000
  O34 O 0.26852 0.16763 0.14264 1.00000
  O35 O 0.23155 0.58034 0.36093 1.00000
  O36 O 0.62109 0.38640 0.10712 1.00000
  O37 O 0.29646 0.49597 0.61482 1.00000
  O38 O 0.73148 0.16763 0.35736 1.00000
  O39 O 0.70354 0.50403 0.38518 1.00000
  O40 O 0.37891 0.61360 0.89288 1.00000
  O41 O 0.12879 0.86407 0.10541 1.00000
  O42 O 0.79341 0.25400 0.60836 1.00000
  O43 O 0.76845 0.41966 0.63907 1.00000
  O44 O 0.23155 0.41966 0.86093 1.00000
  O45 O 0.62697 0.11498 0.60486 1.00000
  O46 O 0.29646 0.50403 0.11482 1.00000
  O47 O 0.12132 0.36427 0.10701 1.00000
  O48 O 0.62109 0.61360 0.60712 1.00000

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