K2Ta2(OF2)3
Alexandria ALEXAlex-ID: agm003276367 · Space group: Pnma (#62)
Basic Information
Formula
K2Ta2(OF2)3
Alex-ID
agm003276367
Elements
4
Sites
52
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
870.49
ų
Cell a
5.6607
Å
Cell b
10.4158
Å
Cell c
14.7639
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K2Ta2(OF2)3
K
8.00 · 15.4%
Ta
8.00 · 15.4%
O
12.00 · 23.1%
F
24.00 · 46.2%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-3.5012
eV/atom
Corrected total energy
-379.2943
eV
Raw total energy
-370.8669
eV
Electronic Structure
Indirect band gap
3.9345
eV
Direct band gap
3.9346
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0003
μB
Additional Information
Prototype ID
A2B2C3D6_10_spg62
Decomposition
K2Ta2(OF2)3
Computed at
2022-02-09 10:57:39.396203
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: agm003276367).
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 agm003276367
data_agm003276367
_cell_length_a 5.66065
_cell_length_b 10.41583
_cell_length_c 14.76392
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 870.48656
_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
K1 K 0.75000 0.25624 0.29078 1.00000
K2 K 0.25000 0.74376 0.70922 1.00000
K3 K 0.75000 0.75624 0.20922 1.00000
K4 K 0.25000 0.24376 0.79078 1.00000
K5 K 0.75000 0.05741 0.60157 1.00000
K6 K 0.25000 0.94259 0.39843 1.00000
K7 K 0.75000 0.55741 0.89843 1.00000
K8 K 0.25000 0.44259 0.10157 1.00000
Ta1 Ta 0.75000 0.21711 0.00798 1.00000
Ta2 Ta 0.25000 0.78289 0.99202 1.00000
Ta3 Ta 0.75000 0.71711 0.49202 1.00000
Ta4 Ta 0.25000 0.28289 0.50798 1.00000
Ta5 Ta 0.75000 0.43573 0.64758 1.00000
Ta6 Ta 0.25000 0.56427 0.35242 1.00000
Ta7 Ta 0.75000 0.93573 0.85242 1.00000
Ta8 Ta 0.25000 0.06427 0.14758 1.00000
O1 O 0.00092 0.63087 0.42886 1.00000
O2 O 0.50092 0.36913 0.57114 1.00000
O3 O 0.49908 0.13087 0.07114 1.00000
O4 O 0.99908 0.86913 0.92886 1.00000
O5 O 0.99908 0.36913 0.57114 1.00000
O6 O 0.49908 0.63087 0.42886 1.00000
O7 O 0.50092 0.86913 0.92886 1.00000
O8 O 0.00092 0.13087 0.07114 1.00000
O9 O 0.75000 0.10534 0.90410 1.00000
O10 O 0.25000 0.89466 0.09590 1.00000
O11 O 0.75000 0.60534 0.59590 1.00000
O12 O 0.25000 0.39466 0.40410 1.00000
F1 F 0.75000 0.35126 0.10527 1.00000
F2 F 0.25000 0.64874 0.89473 1.00000
F3 F 0.75000 0.85126 0.39473 1.00000
F4 F 0.25000 0.14874 0.60527 1.00000
F5 F 0.25000 0.23232 0.21407 1.00000
F6 F 0.75000 0.76768 0.78593 1.00000
F7 F 0.25000 0.73232 0.28593 1.00000
F8 F 0.75000 0.26768 0.71407 1.00000
F9 F 0.01311 0.01321 0.23984 1.00000
F10 F 0.51311 0.98679 0.76016 1.00000
F11 F 0.48689 0.51321 0.26016 1.00000
F12 F 0.98689 0.48679 0.73984 1.00000
F13 F 0.98689 0.98679 0.76016 1.00000
F14 F 0.48689 0.01321 0.23984 1.00000
F15 F 0.51311 0.48679 0.73984 1.00000
F16 F 0.01311 0.51321 0.26016 1.00000
F17 F 0.01477 0.16646 0.44838 1.00000
F18 F 0.51477 0.83354 0.55162 1.00000
F19 F 0.48523 0.66646 0.05162 1.00000
F20 F 0.98523 0.33354 0.94838 1.00000
F21 F 0.98523 0.83354 0.55162 1.00000
F22 F 0.48523 0.16646 0.44838 1.00000
F23 F 0.51477 0.33354 0.94838 1.00000
F24 F 0.01477 0.66646 0.05162 1.00000
