Na2ZrFeGe2O8F
Alexandria ALEXAlex-ID: agm010255482 · Space group: P2/c (#13)
Basic Information
Formula
Na2ZrFeGe2O8F
Alex-ID
agm010255482
Elements
6
Sites
60
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
787.10
ų
Cell a
7.3978
Å
Cell b
5.7403
Å
Cell c
19.0111
Å
α angle
77.15
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Na2ZrFeGe2O8F
Na
8.00 · 13.3%
Zr
4.00 · 6.7%
Fe
4.00 · 6.7%
Ge
8.00 · 13.3%
O
32.00 · 53.3%
F
4.00 · 6.7%
Energy & Stability
Energy above hull
0.0300
eV/atom
Formation energy
-2.5268
eV/atom
Corrected total energy
-431.4878
eV
Raw total energy
-398.0826
eV
Electronic Structure
Indirect band gap
2.6373
eV
Direct band gap
2.6373
eV
DOS at Fermi level
0.0000
Total magnetisation
20.2575
μB
Additional Information
Prototype ID
ABCD2E2F8_23_spg13
Decomposition
NaFe(GeO3)2 NaF ZrO2
Computed at
2024-07-31 23:30:28.764678
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: agm010255482).
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 agm010255482
data_agm010255482
_cell_length_a 7.39783
_cell_length_b 5.74028
_cell_length_c 19.01106
_cell_angle_alpha 77.15067
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 787.09966
_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 0.65579 0.50000 0.75000 1.00000
Na2 Na 0.34421 0.50000 0.25000 1.00000
Na3 Na 0.89499 0.17863 0.92792 1.00000
Na4 Na 0.10501 0.82137 0.07208 1.00000
Na5 Na 0.89499 0.82137 0.57208 1.00000
Na6 Na 0.10501 0.17863 0.42792 1.00000
Na7 Na 0.89733 0.00000 0.75000 1.00000
Na8 Na 0.10267 0.00000 0.25000 1.00000
Zr1 Zr 0.38254 0.19456 0.92404 1.00000
Zr2 Zr 0.61746 0.80544 0.07596 1.00000
Zr3 Zr 0.38254 0.80544 0.57596 1.00000
Zr4 Zr 0.61746 0.19456 0.42404 1.00000
Fe1 Fe 0.38753 0.00000 0.75000 1.00000
Fe2 Fe 0.61247 0.00000 0.25000 1.00000
Fe3 Fe 0.17930 0.50000 0.75000 1.00000
Fe4 Fe 0.82070 0.50000 0.25000 1.00000
Ge1 Ge 0.65455 0.28583 0.60625 1.00000
Ge2 Ge 0.34545 0.71417 0.39375 1.00000
Ge3 Ge 0.65455 0.71417 0.89375 1.00000
Ge4 Ge 0.34545 0.28583 0.10625 1.00000
Ge5 Ge 0.87966 0.28575 0.10254 1.00000
Ge6 Ge 0.12034 0.71425 0.89746 1.00000
Ge7 Ge 0.87966 0.71425 0.39746 1.00000
Ge8 Ge 0.12034 0.28575 0.60254 1.00000
O1 O 0.57635 0.10353 0.54862 1.00000
O2 O 0.42365 0.89647 0.45138 1.00000
O3 O 0.57635 0.89647 0.95138 1.00000
O4 O 0.42365 0.10353 0.04862 1.00000
O5 O 0.17784 0.42275 0.94213 1.00000
O6 O 0.82216 0.57725 0.05787 1.00000
O7 O 0.17784 0.57725 0.55787 1.00000
O8 O 0.82216 0.42275 0.44213 1.00000
O9 O 0.61374 0.40829 0.92015 1.00000
O10 O 0.38626 0.59171 0.07985 1.00000
O11 O 0.61374 0.59171 0.57985 1.00000
O12 O 0.38626 0.40829 0.42015 1.00000
O13 O 0.81567 0.07238 0.05481 1.00000
O14 O 0.18433 0.92762 0.94519 1.00000
O15 O 0.81567 0.92762 0.44519 1.00000
O16 O 0.18433 0.07238 0.55481 1.00000
O17 O 0.35575 0.25694 0.81449 1.00000
O18 O 0.64425 0.74306 0.18551 1.00000
O19 O 0.35575 0.74306 0.68551 1.00000
O20 O 0.64425 0.25694 0.31449 1.00000
O21 O 0.88804 0.21440 0.61556 1.00000
O22 O 0.11196 0.78560 0.38444 1.00000
O23 O 0.88804 0.78560 0.88444 1.00000
O24 O 0.11196 0.21440 0.11556 1.00000
O25 O 0.58531 0.18460 0.69546 1.00000
O26 O 0.41469 0.81540 0.30454 1.00000
O27 O 0.58531 0.81540 0.80454 1.00000
O28 O 0.41469 0.18460 0.19546 1.00000
O29 O 0.80404 0.23634 0.19348 1.00000
O30 O 0.19596 0.76366 0.80652 1.00000
O31 O 0.80404 0.76366 0.30652 1.00000
O32 O 0.19596 0.23634 0.69348 1.00000
F1 F 0.96579 0.32829 0.80645 1.00000
F2 F 0.03421 0.67171 0.19355 1.00000
F3 F 0.96579 0.67171 0.69355 1.00000
F4 F 0.03421 0.32829 0.30645 1.00000
