Ta25S48
Alexandria ALEXAlex-ID: agm007756716 · Space group: Cm (#8)
Basic Information
Formula
Ta25S48
Alex-ID
agm007756716
Elements
2
Sites
73
Space group
Cm (#8)
Crystal system
monoclinic
Volume
1,494.97
ų
Cell a
12.5248
Å
Cell b
12.5248
Å
Cell c
11.5828
Å
α angle
71.99
°
β angle
71.99
°
γ angle
106.26
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ta25S48
Ta
25.00 · 34.2%
S
48.00 · 65.8%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.5032
eV/atom
Corrected total energy
-604.1656
eV
Raw total energy
-572.3195
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
53.1458
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A25B48_0_spg8
Decomposition
Ta25S48
Computed at
2024-10-26 13:55:07.229550
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: agm007756716).
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 agm007756716
data_agm007756716
_cell_length_a 12.52482
_cell_length_b 12.52482
_cell_length_c 11.58281
_cell_angle_alpha 71.99112
_cell_angle_beta 71.99112
_cell_angle_gamma 106.25762
_cell_volume 1494.96885
_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 0.99132 0.65703 0.00852 1.00000
Ta2 Ta 0.50647 0.17157 0.49815 1.00000
Ta3 Ta 0.07845 0.58222 0.75186 1.00000
Ta4 Ta 0.65703 0.99132 0.00852 1.00000
Ta5 Ta 0.58235 0.08449 0.24958 1.00000
Ta6 Ta 0.08449 0.58235 0.24958 1.00000
Ta7 Ta 0.26802 0.43376 0.23789 1.00000
Ta8 Ta 0.17157 0.50647 0.49815 1.00000
Ta9 Ta 0.66214 0.99284 0.50702 1.00000
Ta10 Ta 0.82197 0.82197 0.50805 1.00000
Ta11 Ta 0.58222 0.07845 0.75186 1.00000
Ta12 Ta 0.73833 0.90343 0.75461 1.00000
Ta13 Ta 0.25711 0.42449 0.74048 1.00000
Ta14 Ta 0.42449 0.25711 0.74048 1.00000
Ta15 Ta 0.17044 0.50387 0.99902 1.00000
Ta16 Ta 0.34259 0.34259 0.99280 1.00000
Ta17 Ta 0.81964 0.81964 0.00985 1.00000
Ta18 Ta 0.73816 0.90569 0.25549 1.00000
Ta19 Ta 0.90569 0.73816 0.25549 1.00000
Ta20 Ta 0.56112 0.56112 0.18169 1.00000
Ta21 Ta 0.43376 0.26802 0.23789 1.00000
Ta22 Ta 0.35155 0.35155 0.48725 1.00000
Ta23 Ta 0.90343 0.73833 0.75461 1.00000
Ta24 Ta 0.50387 0.17044 0.99902 1.00000
Ta25 Ta 0.99284 0.66214 0.50702 1.00000
S1 S 0.11217 0.78552 0.59073 1.00000
S2 S 0.87243 0.53502 0.75293 1.00000
S3 S 0.70471 0.19750 0.83818 1.00000
S4 S 0.63253 0.29176 0.07889 1.00000
S5 S 0.45614 0.96341 0.00000 1.00000
S6 S 0.38140 0.05793 0.24517 1.00000
S7 S 0.29176 0.63253 0.07889 1.00000
S8 S 0.11130 0.78355 0.08920 1.00000
S9 S 0.19869 0.70786 0.33708 1.00000
S10 S 0.05793 0.38140 0.24517 1.00000
S11 S 0.87575 0.53446 0.25497 1.00000
S12 S 0.96632 0.46016 0.49736 1.00000
S13 S 0.86262 0.02632 0.33929 1.00000
S14 S 0.70786 0.19869 0.33708 1.00000
S15 S 0.62903 0.28679 0.58675 1.00000
S16 S 0.78552 0.11217 0.59073 1.00000
S17 S 0.61840 0.78849 0.50258 1.00000
S18 S 0.46016 0.96632 0.49736 1.00000
S19 S 0.53502 0.87243 0.75293 1.00000
S20 S 0.38001 0.05014 0.74400 1.00000
S21 S 0.28679 0.62903 0.58675 1.00000
S22 S 0.19750 0.70471 0.83818 1.00000
S23 S 0.37433 0.54526 0.82925 1.00000
S24 S 0.05014 0.38001 0.74400 1.00000
S25 S 0.22301 0.22301 0.73490 1.00000
S26 S 0.96341 0.45614 0.00000 1.00000
S27 S 0.13812 0.30146 0.99070 1.00000
S28 S 0.85751 0.02132 0.84459 1.00000
S29 S 0.94107 0.94107 0.09225 1.00000
S30 S 0.78355 0.11130 0.08920 1.00000
S31 S 0.61265 0.78006 0.00897 1.00000
S32 S 0.53446 0.87575 0.25497 1.00000
S33 S 0.69480 0.69480 0.25903 1.00000
S34 S 0.38100 0.56231 0.33072 1.00000
S35 S 0.56231 0.38100 0.33072 1.00000
S36 S 0.46584 0.46584 0.58193 1.00000
S37 S 0.22786 0.22786 0.24012 1.00000
S38 S 0.14715 0.30861 0.48461 1.00000
S39 S 0.30861 0.14715 0.48461 1.00000
S40 S 0.94339 0.94339 0.59292 1.00000
S41 S 0.02132 0.85751 0.84459 1.00000
S42 S 0.69917 0.69917 0.75419 1.00000
S43 S 0.78006 0.61265 0.00897 1.00000
S44 S 0.54526 0.37433 0.82925 1.00000
S45 S 0.47332 0.47332 0.05972 1.00000
S46 S 0.30146 0.13812 0.99070 1.00000
S47 S 0.02632 0.86262 0.33929 1.00000
S48 S 0.78849 0.61840 0.50258 1.00000
