Na11ZrTa2Ge4As2(O12F)2

Alexandria ALEX

Alex-ID: agm010223433 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Na11ZrTa2Ge4As2(O12F)2

Alex-ID

agm010223433

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

648.82

Å³

Cell a

5.8107

Cell b

7.4067

Cell c

15.1441

α angle

91.57

β angle

95.09

γ angle

91.04

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na11ZrTa2Ge4As2(O12F)2

11.00 · 23.9%

1.00 · 2.2%

2.00 · 4.3%

4.00 · 8.7%

2.00 · 4.3%

24.00 · 52.2%

2.00 · 4.3%

Energy & Stability

Energy above hull

0.0455

eV/atom

Formation energy

-2.4521

eV/atom

Corrected total energy

-309.1657

Raw total energy

-292.3107

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

3.8416

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C2D2E4F11G24_0_spg2

Decomposition

Na3AsO4 NaTaGeO5 Na2ZrGe2O7 NaAsO2 NaF

Computed at

2024-09-27 23:37:52.096494

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: agm010223433).

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 agm010223433
data_agm010223433
_cell_length_a     5.81070
_cell_length_b     7.40671
_cell_length_c     15.14413
_cell_angle_alpha  91.56747
_cell_angle_beta   95.09266
_cell_angle_gamma  91.03804
_cell_volume       648.82186
_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 0.23992 0.73585 0.07487 1.00000
  Na2 Na 0.76008 0.26415 0.92513 1.00000
  Na3 Na 0.29496 0.98890 0.26067 1.00000
  Na4 Na 0.70504 0.01110 0.73933 1.00000
  Na5 Na 0.82343 0.01155 0.10430 1.00000
  Na6 Na 0.17657 0.98845 0.89570 1.00000
  Na7 Na 0.00000 0.50000 0.50000 1.00000
  Na8 Na 0.81405 0.49313 0.13169 1.00000
  Na9 Na 0.18595 0.50687 0.86831 1.00000
  Na10 Na 0.48960 0.27199 0.49709 1.00000
  Na11 Na 0.51040 0.72801 0.50291 1.00000
  Zr1 Zr 0.00000 0.00000 0.50000 1.00000
  Ta1 Ta 0.28423 0.49088 0.28230 1.00000
  Ta2 Ta 0.71577 0.50912 0.71770 1.00000
  Ge1 Ge 0.18983 0.23511 0.69760 1.00000
  Ge2 Ge 0.81017 0.76489 0.30240 1.00000
  Ge3 Ge 0.77643 0.21182 0.31153 1.00000
  Ge4 Ge 0.22357 0.78818 0.68847 1.00000
  As1 As 0.31529 0.25269 0.06906 1.00000
  As2 As 0.68471 0.74731 0.93094 1.00000
  O1 O 0.99039 0.33906 0.26632 1.00000
  O2 O 0.00961 0.66094 0.73368 1.00000
  O3 O 0.82770 0.20469 0.42785 1.00000
  O4 O 0.17230 0.79531 0.57215 1.00000
  O5 O 0.24668 0.44189 0.13358 1.00000
  O6 O 0.75332 0.55811 0.86642 1.00000
  O7 O 0.21623 0.00776 0.74109 1.00000
  O8 O 0.78377 0.99224 0.25891 1.00000
  O9 O 0.30691 0.51366 0.40360 1.00000
  O10 O 0.69309 0.48634 0.59640 1.00000
  O11 O 0.49256 0.27826 0.28112 1.00000
  O12 O 0.50744 0.72174 0.71888 1.00000
  O13 O 0.54208 0.66309 0.25567 1.00000
  O14 O 0.45792 0.33691 0.74433 1.00000
  O15 O 0.60906 0.25540 0.06145 1.00000
  O16 O 0.39094 0.74460 0.93855 1.00000
  O17 O 0.22629 0.05284 0.11231 1.00000
  O18 O 0.77371 0.94716 0.88769 1.00000
  O19 O 0.17165 0.27210 0.96532 1.00000
  O20 O 0.82835 0.72790 0.03468 1.00000
  O21 O 0.07121 0.70318 0.25290 1.00000
  O22 O 0.92879 0.29682 0.74710 1.00000
  O23 O 0.16503 0.21274 0.57893 1.00000
  O24 O 0.83497 0.78726 0.42107 1.00000
  F1 F 0.27315 0.00809 0.41932 1.00000
  F2 F 0.72685 0.99191 0.58068 1.00000

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