Na11ScTa2Ge4As2(O12F)2
Alexandria ALEXAlex-ID: agm010220397 · Space group: P-1 (#2)
Basic Information
Formula
Na11ScTa2Ge4As2(O12F)2
Alex-ID
agm010220397
Elements
7
Sites
46
Space group
P-1 (#2)
Crystal system
triclinic
Volume
638.43
ų
Cell a
5.6961
Å
Cell b
7.4253
Å
Cell c
15.1646
Å
α angle
92.02
°
β angle
94.95
°
γ angle
91.16
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Na11ScTa2Ge4As2(O12F)2
Na
11.00 · 23.9%
Sc
1.00 · 2.2%
Ta
2.00 · 4.3%
Ge
4.00 · 8.7%
As
2.00 · 4.3%
O
24.00 · 52.2%
F
2.00 · 4.3%
Energy & Stability
Energy above hull
0.0031
eV/atom
Formation energy
-2.4944
eV/atom
Corrected total energy
-308.8960
eV
Raw total energy
-292.0410
eV
Electronic Structure
Indirect band gap
3.3352
eV
Direct band gap
3.3725
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1504
μB
Additional Information
Prototype ID
AB2C2D2E4F11G24_0_spg2
Decomposition
NaSc(GeO3)2 NaTaGeO5 NaF Na3AsO4
Computed at
2024-09-27 22:45:26.298335
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: agm010220397).
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 agm010220397
data_agm010220397
_cell_length_a 5.69610
_cell_length_b 7.42529
_cell_length_c 15.16458
_cell_angle_alpha 92.01744
_cell_angle_beta 94.95052
_cell_angle_gamma 91.16122
_cell_volume 638.42513
_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 0.23957 0.73757 0.07517 1.00000
Na2 Na 0.76043 0.26243 0.92483 1.00000
Na3 Na 0.28027 0.00334 0.26318 1.00000
Na4 Na 0.71973 0.99666 0.73682 1.00000
Na5 Na 0.81868 0.01316 0.10526 1.00000
Na6 Na 0.18132 0.98684 0.89474 1.00000
Na7 Na 0.00000 0.50000 0.50000 1.00000
Na8 Na 0.81222 0.49649 0.13496 1.00000
Na9 Na 0.18778 0.50351 0.86504 1.00000
Na10 Na 0.49343 0.25602 0.50117 1.00000
Na11 Na 0.50657 0.74398 0.49883 1.00000
Sc1 Sc 0.00000 0.00000 0.50000 1.00000
Ta1 Ta 0.29436 0.49023 0.28221 1.00000
Ta2 Ta 0.70564 0.50977 0.71779 1.00000
Ge1 Ge 0.18039 0.22879 0.69461 1.00000
Ge2 Ge 0.81961 0.77121 0.30539 1.00000
Ge3 Ge 0.78434 0.21034 0.31570 1.00000
Ge4 Ge 0.21566 0.78966 0.68430 1.00000
As1 As 0.31744 0.25516 0.06858 1.00000
As2 As 0.68256 0.74484 0.93142 1.00000
O1 O 0.00020 0.33504 0.26708 1.00000
O2 O 0.99980 0.66496 0.73292 1.00000
O3 O 0.82900 0.20708 0.42979 1.00000
O4 O 0.17100 0.79292 0.57021 1.00000
O5 O 0.24784 0.44503 0.13244 1.00000
O6 O 0.75216 0.55497 0.86756 1.00000
O7 O 0.20718 0.00766 0.74011 1.00000
O8 O 0.79282 0.99234 0.25989 1.00000
O9 O 0.31664 0.51338 0.40215 1.00000
O10 O 0.68336 0.48662 0.59785 1.00000
O11 O 0.50006 0.27730 0.27747 1.00000
O12 O 0.49994 0.72270 0.72253 1.00000
O13 O 0.56669 0.65293 0.25463 1.00000
O14 O 0.43331 0.34707 0.74537 1.00000
O15 O 0.61646 0.25794 0.06116 1.00000
O16 O 0.38354 0.74206 0.93884 1.00000
O17 O 0.22820 0.05591 0.11201 1.00000
O18 O 0.77180 0.94409 0.88799 1.00000
O19 O 0.17514 0.27002 0.96419 1.00000
O20 O 0.82486 0.72998 0.03581 1.00000
O21 O 0.07484 0.70178 0.25396 1.00000
O22 O 0.92516 0.29822 0.74604 1.00000
O23 O 0.16289 0.21869 0.57997 1.00000
O24 O 0.83711 0.78131 0.42003 1.00000
F1 F 0.27412 0.00891 0.41991 1.00000
F2 F 0.72588 0.99109 0.58009 1.00000
