Na11Ta2VSi4As2O25F
Alexandria ALEXAlex-ID: agm010259477 · Space group: P1 (#1)
Basic Information
Formula
Na11Ta2VSi4As2O25F
Alex-ID
agm010259477
Elements
7
Sites
46
Space group
P1 (#1)
Crystal system
triclinic
Volume
603.61
ų
Cell a
5.5681
Å
Cell b
7.2485
Å
Cell c
15.0319
Å
α angle
92.00
°
β angle
95.38
°
γ angle
90.49
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Na11Ta2VSi4As2O25F
Na
11.00 · 23.9%
Ta
2.00 · 4.3%
V
1.00 · 2.2%
Si
4.00 · 8.7%
As
2.00 · 4.3%
O
25.00 · 54.3%
F
1.00 · 2.2%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.6834
eV/atom
Corrected total energy
-327.1343
eV
Raw total energy
-307.8951
eV
Electronic Structure
Indirect band gap
2.6930
eV
Direct band gap
2.7083
eV
DOS at Fermi level
0.0000
Total magnetisation
1.0000
μB
Additional Information
Prototype ID
ABC2D2E4F11G25_0_spg1
Decomposition
Na11Ta2VSi4As2O25F
Computed at
2024-07-29 21:12:46.024539
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: agm010259477).
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 agm010259477
data_agm010259477
_cell_length_a 5.56813
_cell_length_b 7.24846
_cell_length_c 15.03186
_cell_angle_alpha 91.99653
_cell_angle_beta 95.37586
_cell_angle_gamma 90.49237
_cell_volume 603.61383
_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 0.48774 0.74797 0.49780 1.00000
Na2 Na 0.49593 0.25375 0.49624 1.00000
Na3 Na 0.76111 0.76373 0.92923 1.00000
Na4 Na 0.24147 0.23656 0.07080 1.00000
Na5 Na 0.82256 0.50516 0.11492 1.00000
Na6 Na 0.18008 0.49430 0.88542 1.00000
Na7 Na 0.29743 0.50183 0.27289 1.00000
Na8 Na 0.70143 0.49866 0.72903 1.00000
Na9 Na 0.81092 0.00040 0.14314 1.00000
Na10 Na 0.19109 0.99941 0.85671 1.00000
Na11 Na 0.99782 0.00077 0.49974 1.00000
Ta1 Ta 0.30257 0.98998 0.28811 1.00000
Ta2 Ta 0.69872 0.00954 0.71082 1.00000
V1 V 0.97409 0.50055 0.50706 1.00000
Si1 Si 0.80499 0.70463 0.31904 1.00000
Si2 Si 0.19793 0.29564 0.68078 1.00000
Si3 Si 0.18426 0.72058 0.68870 1.00000
Si4 Si 0.81860 0.27942 0.31181 1.00000
As1 As 0.32341 0.75330 0.07199 1.00000
As2 As 0.67945 0.24597 0.92813 1.00000
O1 O 0.62909 0.75628 0.06610 1.00000
O2 O 0.37365 0.24300 0.93394 1.00000
O3 O 0.84013 0.70211 0.42647 1.00000
O4 O 0.16498 0.30119 0.57322 1.00000
O5 O 0.18210 0.77191 0.96592 1.00000
O6 O 0.82039 0.22747 0.03429 1.00000
O7 O 0.25475 0.94873 0.13716 1.00000
O8 O 0.74911 0.05141 0.86275 1.00000
O9 O 0.54259 0.78828 0.28277 1.00000
O10 O 0.45880 0.21076 0.71753 1.00000
O11 O 0.95024 0.80660 0.73577 1.00000
O12 O 0.05185 0.19353 0.26413 1.00000
O13 O 0.23709 0.55175 0.11797 1.00000
O14 O 0.76573 0.44817 0.88267 1.00000
O15 O 0.79842 0.49191 0.27193 1.00000
O16 O 0.20468 0.50792 0.72864 1.00000
O17 O 0.67532 0.99108 0.59064 1.00000
O18 O 0.32132 0.00670 0.40841 1.00000
O19 O 0.43411 0.82545 0.73290 1.00000
O20 O 0.56836 0.17427 0.26771 1.00000
O21 O 0.02247 0.81080 0.27507 1.00000
O22 O 0.97819 0.18908 0.72323 1.00000
O23 O 0.15926 0.71166 0.58075 1.00000
O24 O 0.84293 0.28766 0.41956 1.00000
O25 O 0.73976 0.49785 0.57117 1.00000
F1 F 0.26308 0.50225 0.42694 1.00000
