TaTe4Cl4O
Alexandria ALEXAlex-ID: agm005248014 · Space group: P2_1/c (#14)
Basic Information
Formula
TaTe4Cl4O
Alex-ID
agm005248014
Elements
4
Sites
80
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
2,594.74
ų
Cell a
13.7201
Å
Cell b
8.3383
Å
Cell c
22.8325
Å
α angle
83.39
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
TaTe4Cl4O
Ta
8.00 · 10.0%
Te
32.00 · 40.0%
Cl
32.00 · 40.0%
O
8.00 · 10.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.2789
eV/atom
Corrected total energy
-377.4524
eV
Raw total energy
-371.8341
eV
Electronic Structure
Indirect band gap
1.2041
eV
Direct band gap
1.2041
eV
DOS at Fermi level
-0.0309
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC4D4_65_spg14
Decomposition
TaTe4Cl4O
Computed at
2023-04-20 14:37:51.076577
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: agm005248014).
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 agm005248014
data_agm005248014
_cell_length_a 13.72006
_cell_length_b 8.33833
_cell_length_c 22.83246
_cell_angle_alpha 83.39248
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2594.73816
_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
Ta1 Ta 0.18564 0.48933 0.96190 1.00000
Ta2 Ta 0.68564 0.51067 0.53810 1.00000
Ta3 Ta 0.81436 0.51067 0.03810 1.00000
Ta4 Ta 0.31436 0.48933 0.46190 1.00000
Ta5 Ta 0.93541 0.49035 0.88797 1.00000
Ta6 Ta 0.43541 0.50965 0.61203 1.00000
Ta7 Ta 0.06459 0.50965 0.11203 1.00000
Ta8 Ta 0.56459 0.49035 0.38797 1.00000
Te1 Te 0.46063 0.82706 0.75868 1.00000
Te2 Te 0.96063 0.17294 0.74132 1.00000
Te3 Te 0.53937 0.17294 0.24132 1.00000
Te4 Te 0.03937 0.82706 0.25868 1.00000
Te5 Te 0.19847 0.94466 0.70507 1.00000
Te6 Te 0.69847 0.05534 0.79493 1.00000
Te7 Te 0.80153 0.05534 0.29493 1.00000
Te8 Te 0.30153 0.94466 0.20507 1.00000
Te9 Te 0.21345 0.14001 0.79252 1.00000
Te10 Te 0.71345 0.85999 0.70748 1.00000
Te11 Te 0.78655 0.85999 0.20748 1.00000
Te12 Te 0.28655 0.14001 0.29252 1.00000
Te13 Te 0.18280 0.18834 0.60990 1.00000
Te14 Te 0.68280 0.81166 0.89010 1.00000
Te15 Te 0.81720 0.81166 0.39010 1.00000
Te16 Te 0.31720 0.18834 0.10990 1.00000
Te17 Te 0.42168 0.14561 0.79439 1.00000
Te18 Te 0.92168 0.85439 0.70561 1.00000
Te19 Te 0.57832 0.85439 0.20561 1.00000
Te20 Te 0.07832 0.14561 0.29439 1.00000
Te21 Te 0.49968 0.67566 0.86735 1.00000
Te22 Te 0.99968 0.32434 0.63265 1.00000
Te23 Te 0.50032 0.32434 0.13265 1.00000
Te24 Te 0.00032 0.67566 0.36735 1.00000
Te25 Te 0.10727 0.90002 0.55955 1.00000
Te26 Te 0.60727 0.09998 0.94045 1.00000
Te27 Te 0.89273 0.09998 0.44045 1.00000
Te28 Te 0.39273 0.90002 0.05955 1.00000
Te29 Te 0.41570 0.05449 0.92018 1.00000
Te30 Te 0.91570 0.94551 0.57982 1.00000
Te31 Te 0.58430 0.94551 0.07982 1.00000
Te32 Te 0.08430 0.05449 0.42018 1.00000
Cl1 Cl 0.18421 0.20133 0.97711 1.00000
Cl2 Cl 0.68421 0.79867 0.52289 1.00000
Cl3 Cl 0.81579 0.79867 0.02289 1.00000
Cl4 Cl 0.31579 0.20133 0.47711 1.00000
Cl5 Cl 0.01918 0.48095 0.79107 1.00000
Cl6 Cl 0.51918 0.51905 0.70893 1.00000
Cl7 Cl 0.98082 0.51905 0.20893 1.00000
Cl8 Cl 0.48082 0.48095 0.29107 1.00000
Cl9 Cl 0.20201 0.77288 0.95058 1.00000
Cl10 Cl 0.70201 0.22712 0.54942 1.00000
Cl11 Cl 0.79799 0.22712 0.04942 1.00000
Cl12 Cl 0.29799 0.77288 0.45058 1.00000
Cl13 Cl 0.94148 0.77865 0.86555 1.00000
Cl14 Cl 0.44148 0.22135 0.63445 1.00000
Cl15 Cl 0.05852 0.22135 0.13445 1.00000
Cl16 Cl 0.55852 0.77865 0.36555 1.00000
Cl17 Cl 0.35207 0.47628 0.01119 1.00000
Cl18 Cl 0.85207 0.52372 0.48881 1.00000
Cl19 Cl 0.64793 0.52372 0.98881 1.00000
Cl20 Cl 0.14793 0.47628 0.51119 1.00000
Cl21 Cl 0.78247 0.49071 0.83475 1.00000
Cl22 Cl 0.28247 0.50929 0.66525 1.00000
Cl23 Cl 0.21753 0.50929 0.16525 1.00000
Cl24 Cl 0.71753 0.49071 0.33475 1.00000
Cl25 Cl 0.27444 0.47696 0.87020 1.00000
Cl26 Cl 0.77444 0.52304 0.62980 1.00000
Cl27 Cl 0.72556 0.52304 0.12980 1.00000
Cl28 Cl 0.22556 0.47696 0.37020 1.00000
Cl29 Cl 0.93450 0.20609 0.89944 1.00000
Cl30 Cl 0.43450 0.79391 0.60056 1.00000
Cl31 Cl 0.06550 0.79391 0.10056 1.00000
Cl32 Cl 0.56550 0.20609 0.39944 1.00000
O1 O 0.13056 0.49442 0.04006 1.00000
O2 O 0.63056 0.50558 0.45994 1.00000
O3 O 0.86944 0.50558 0.95994 1.00000
O4 O 0.36944 0.49442 0.54006 1.00000
O5 O 0.06465 0.49425 0.92290 1.00000
O6 O 0.56465 0.50575 0.57710 1.00000
O7 O 0.93535 0.50575 0.07710 1.00000
O8 O 0.43535 0.49425 0.42290 1.00000
