ScTa3Cl7O2
Alexandria ALEXAlex-ID: agm019983502 · Space group: C2/c (#15)
Basic Information
Formula
ScTa3Cl7O2
Alex-ID
agm019983502
Elements
4
Sites
52
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
1,265.07
ų
Cell a
9.9949
Å
Cell b
9.9949
Å
Cell c
12.9642
Å
α angle
87.22
°
β angle
92.78
°
γ angle
78.44
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
ScTa3Cl7O2
Sc
4.00 · 7.7%
Ta
12.00 · 23.1%
Cl
28.00 · 53.8%
O
8.00 · 15.4%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.2746
eV/atom
Corrected total energy
-360.6105
eV
Raw total energy
-354.9922
eV
Electronic Structure
Indirect band gap
1.0468
eV
Direct band gap
1.1220
eV
DOS at Fermi level
-0.0666
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C3D7_16_spg15
Decomposition
ScTa3Cl7O2
Computed at
2024-12-30 15:21:27
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: agm019983502).
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 agm019983502
data_agm019983502
_cell_length_a 9.99492
_cell_length_b 9.99492
_cell_length_c 12.96422
_cell_angle_alpha 87.21651
_cell_angle_beta 92.78349
_cell_angle_gamma 78.43673
_cell_volume 1265.07162
_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
Sc1 Sc 0.11232 0.11232 0.25000 1.00000
Sc2 Sc 0.00000 0.00000 0.00000 1.00000
Sc3 Sc 0.88768 0.88768 0.75000 1.00000
Sc4 Sc 0.00000 0.00000 0.50000 1.00000
Ta1 Ta 0.44101 0.16841 0.39497 1.00000
Ta2 Ta 0.09432 0.36197 0.89556 1.00000
Ta3 Ta 0.34406 0.92665 0.43982 1.00000
Ta4 Ta 0.83159 0.55899 0.89497 1.00000
Ta5 Ta 0.07335 0.65594 0.93982 1.00000
Ta6 Ta 0.92665 0.34406 0.06018 1.00000
Ta7 Ta 0.55899 0.83159 0.60503 1.00000
Ta8 Ta 0.90568 0.63803 0.10444 1.00000
Ta9 Ta 0.16841 0.44101 0.10503 1.00000
Ta10 Ta 0.63803 0.90568 0.39556 1.00000
Ta11 Ta 0.65594 0.07335 0.56018 1.00000
Ta12 Ta 0.36197 0.09432 0.60444 1.00000
Cl1 Cl 0.31248 0.28112 0.99708 1.00000
Cl2 Cl 0.62987 0.62987 0.75000 1.00000
Cl3 Cl 0.41596 0.91612 0.74376 1.00000
Cl4 Cl 0.61966 0.29442 0.45437 1.00000
Cl5 Cl 0.12780 0.88743 0.85375 1.00000
Cl6 Cl 0.29442 0.61966 0.04563 1.00000
Cl7 Cl 0.53211 0.20897 0.69526 1.00000
Cl8 Cl 0.37013 0.37013 0.25000 1.00000
Cl9 Cl 0.20897 0.53211 0.80474 1.00000
Cl10 Cl 0.96944 0.21614 0.38990 1.00000
Cl11 Cl 0.38034 0.70558 0.54563 1.00000
Cl12 Cl 0.79103 0.46789 0.19526 1.00000
Cl13 Cl 0.19897 0.19897 0.75000 1.00000
Cl14 Cl 0.21614 0.96944 0.11010 1.00000
Cl15 Cl 0.28112 0.31248 0.50292 1.00000
Cl16 Cl 0.11257 0.87220 0.35375 1.00000
Cl17 Cl 0.03056 0.78386 0.61010 1.00000
Cl18 Cl 0.71888 0.68752 0.49708 1.00000
Cl19 Cl 0.91612 0.41596 0.75624 1.00000
Cl20 Cl 0.58404 0.08388 0.25624 1.00000
Cl21 Cl 0.08388 0.58404 0.24376 1.00000
Cl22 Cl 0.88743 0.12780 0.64625 1.00000
Cl23 Cl 0.46789 0.79103 0.30474 1.00000
Cl24 Cl 0.87220 0.11257 0.14625 1.00000
Cl25 Cl 0.70558 0.38034 0.95437 1.00000
Cl26 Cl 0.78386 0.03056 0.88990 1.00000
Cl27 Cl 0.68752 0.71888 0.00292 1.00000
Cl28 Cl 0.80103 0.80103 0.25000 1.00000
O1 O 0.79449 0.98184 0.46023 1.00000
O2 O 0.01816 0.20551 0.96023 1.00000
O3 O 0.90979 0.71302 0.83371 1.00000
O4 O 0.71302 0.90979 0.66629 1.00000
O5 O 0.28698 0.09021 0.33371 1.00000
O6 O 0.98184 0.79449 0.03977 1.00000
O7 O 0.09021 0.28698 0.16629 1.00000
O8 O 0.20551 0.01816 0.53977 1.00000
