Na5Zr2Ge2AsO13

Alexandria ALEX

Alex-ID: agm010794017 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Na5Zr2Ge2AsO13

Alex-ID

agm010794017

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

653.34

Å³

Cell a

5.7952

Cell b

7.5294

Cell c

15.3101

α angle

99.52

β angle

96.98

γ angle

91.26

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na5Zr2Ge2AsO13

10.00 · 21.7%

4.00 · 8.7%

2.00 · 4.3%

26.00 · 56.5%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-2.5591

eV/atom

Corrected total energy

-321.7817

Raw total energy

-303.5222

Electronic Structure

Indirect band gap

3.4440

Direct band gap

3.4781

DOS at Fermi level

0.0000

Total magnetisation

0.1684

μB

Additional Information

Prototype ID

AB2C2D5E13_4_spg2

Decomposition

Na5Zr2Ge2AsO13

Computed at

2024-09-05 15:43:32.637826

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: agm010794017).

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 agm010794017
data_agm010794017
_cell_length_a     5.79515
_cell_length_b     7.52937
_cell_length_c     15.31013
_cell_angle_alpha  99.52497
_cell_angle_beta   96.97931
_cell_angle_gamma  91.26154
_cell_volume       653.34291
_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 0.74021 0.26053 0.57643 1.00000
  Na2 Na 0.25979 0.73947 0.42357 1.00000
  Na3 Na 0.33653 0.54851 0.60702 1.00000
  Na4 Na 0.66347 0.45149 0.39298 1.00000
  Na5 Na 0.31783 0.03515 0.63632 1.00000
  Na6 Na 0.68217 0.96485 0.36368 1.00000
  Na7 Na 0.76212 0.88539 0.98974 1.00000
  Na8 Na 0.16064 0.43728 0.23564 1.00000
  Na9 Na 0.83936 0.56272 0.76436 1.00000
  Na10 Na 0.23788 0.11461 0.01026 1.00000
  Zr1 Zr 0.77156 0.37806 0.98968 1.00000
  Zr2 Zr 0.22844 0.62194 0.01032 1.00000
  Zr3 Zr 0.82140 0.06763 0.77647 1.00000
  Zr4 Zr 0.17860 0.93237 0.22353 1.00000
  Ge1 Ge 0.35596 0.35915 0.79997 1.00000
  Ge2 Ge 0.31017 0.79763 0.81929 1.00000
  Ge3 Ge 0.64404 0.64085 0.20003 1.00000
  Ge4 Ge 0.68983 0.20237 0.18071 1.00000
  As1 As 0.17459 0.23007 0.43376 1.00000
  As2 As 0.82541 0.76993 0.56624 1.00000
  O1 O 0.67301 0.75405 0.46132 1.00000
  O2 O 0.32699 0.24595 0.53868 1.00000
  O3 O 0.74174 0.58852 0.61219 1.00000
  O4 O 0.25826 0.41148 0.38781 1.00000
  O5 O 0.11970 0.77488 0.56050 1.00000
  O6 O 0.88030 0.22512 0.43950 1.00000
  O7 O 0.91935 0.57337 0.92869 1.00000
  O8 O 0.08065 0.42663 0.07131 1.00000
  O9 O 0.75994 0.97561 0.62947 1.00000
  O10 O 0.24006 0.02439 0.37053 1.00000
  O11 O 0.86304 0.15326 0.91253 1.00000
  O12 O 0.13696 0.84674 0.08747 1.00000
  O13 O 0.60414 0.28686 0.75002 1.00000
  O14 O 0.39586 0.71314 0.24998 1.00000
  O15 O 0.10711 0.22561 0.75258 1.00000
  O16 O 0.89289 0.77439 0.24742 1.00000
  O17 O 0.41124 0.39987 0.91890 1.00000
  O18 O 0.58876 0.60013 0.08110 1.00000
  O19 O 0.50972 0.92068 0.77481 1.00000
  O20 O 0.49028 0.07932 0.22519 1.00000
  O21 O 0.69309 0.43107 0.23971 1.00000
  O22 O 0.30691 0.56893 0.76029 1.00000
  O23 O 0.62518 0.19146 0.06518 1.00000
  O24 O 0.37482 0.80854 0.93482 1.00000
  O25 O 0.97855 0.14917 0.20888 1.00000
  O26 O 0.02145 0.85083 0.79112 1.00000

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