La3TaTe2(O2F)2
Alexandria ALEXAlex-ID: agm010729178 · Space group: Pnma (#62)
Basic Information
Formula
La3TaTe2(O2F)2
Alex-ID
agm010729178
Elements
5
Sites
48
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
903.35
ų
Cell a
4.0567
Å
Cell b
11.7326
Å
Cell c
18.9799
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
La3TaTe2(O2F)2
La
12.00 · 25.0%
Ta
4.00 · 8.3%
Te
8.00 · 16.7%
O
16.00 · 33.3%
F
8.00 · 16.7%
Energy & Stability
Energy above hull
0.0075
eV/atom
Formation energy
-3.3070
eV/atom
Corrected total energy
-381.1039
eV
Raw total energy
-369.8672
eV
Electronic Structure
Indirect band gap
1.1592
eV
Direct band gap
1.1592
eV
DOS at Fermi level
-0.0069
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C2D3E4_5_spg62
Decomposition
LaTeF LaTaO4
Computed at
2025-02-28 05:16:30
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: agm010729178).
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 agm010729178
data_agm010729178
_cell_length_a 4.05666
_cell_length_b 11.73261
_cell_length_c 18.97994
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 903.35489
_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
La1 La 0.25000 0.28252 0.54090 1.00000
La2 La 0.25000 0.50475 0.10429 1.00000
La3 La 0.75000 0.21748 0.04090 1.00000
La4 La 0.75000 0.94665 0.20889 1.00000
La5 La 0.25000 0.55335 0.70889 1.00000
La6 La 0.25000 0.00475 0.39571 1.00000
La7 La 0.75000 0.71748 0.45910 1.00000
La8 La 0.75000 0.49525 0.89571 1.00000
La9 La 0.25000 0.05335 0.79111 1.00000
La10 La 0.75000 0.44665 0.29111 1.00000
La11 La 0.25000 0.78252 0.95910 1.00000
La12 La 0.75000 0.99525 0.60429 1.00000
Ta1 Ta 0.75000 0.29904 0.69740 1.00000
Ta2 Ta 0.25000 0.70096 0.30260 1.00000
Ta3 Ta 0.75000 0.79904 0.80260 1.00000
Ta4 Ta 0.25000 0.20096 0.19740 1.00000
Te1 Te 0.75000 0.22439 0.40743 1.00000
Te2 Te 0.25000 0.00760 0.08017 1.00000
Te3 Te 0.25000 0.50760 0.41983 1.00000
Te4 Te 0.25000 0.77561 0.59257 1.00000
Te5 Te 0.25000 0.27561 0.90743 1.00000
Te6 Te 0.75000 0.49240 0.58017 1.00000
Te7 Te 0.75000 0.72439 0.09257 1.00000
Te8 Te 0.75000 0.99240 0.91983 1.00000
O1 O 0.75000 0.18498 0.18502 1.00000
O2 O 0.25000 0.06563 0.25606 1.00000
O3 O 0.75000 0.93437 0.74394 1.00000
O4 O 0.75000 0.68498 0.31498 1.00000
O5 O 0.25000 0.82628 0.24318 1.00000
O6 O 0.75000 0.17372 0.75682 1.00000
O7 O 0.25000 0.78865 0.39550 1.00000
O8 O 0.25000 0.28865 0.10450 1.00000
O9 O 0.75000 0.67372 0.74318 1.00000
O10 O 0.75000 0.71135 0.89550 1.00000
O11 O 0.25000 0.32628 0.25682 1.00000
O12 O 0.25000 0.81502 0.81498 1.00000
O13 O 0.25000 0.56563 0.24394 1.00000
O14 O 0.75000 0.21135 0.60450 1.00000
O15 O 0.25000 0.31502 0.68502 1.00000
O16 O 0.75000 0.43437 0.75606 1.00000
F1 F 0.25000 0.56595 0.97294 1.00000
F2 F 0.75000 0.43405 0.02706 1.00000
F3 F 0.75000 0.93405 0.47294 1.00000
F4 F 0.25000 0.06595 0.52706 1.00000
F5 F 0.75000 0.94738 0.33540 1.00000
F6 F 0.25000 0.55262 0.83540 1.00000
F7 F 0.25000 0.05262 0.66460 1.00000
F8 F 0.75000 0.44738 0.16460 1.00000
