BaSc3AgS6
Alexandria ALEXAlex-ID: agm005277432 · Space group: Pnma (#62)
Basic Information
Formula
BaSc3AgS6
Alex-ID
agm005277432
Elements
4
Sites
88
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
2,017.55
ų
Cell a
11.0199
Å
Cell b
11.2171
Å
Cell c
16.3216
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
BaSc3AgS6
Ba
8.00 · 9.1%
Sc
24.00 · 27.3%
Ag
8.00 · 9.1%
S
48.00 · 54.5%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.0991
eV/atom
Corrected total energy
-572.9831
eV
Raw total energy
-541.1370
eV
Electronic Structure
Indirect band gap
1.5277
eV
Direct band gap
1.5343
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC3D6_32_spg62
Decomposition
BaSc3AgS6
Computed at
2023-05-04 23:54:18.651193
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: agm005277432).
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 agm005277432
data_agm005277432
_cell_length_a 11.01993
_cell_length_b 11.21712
_cell_length_c 16.32162
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2017.54512
_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
Ba1 Ba 0.73372 0.94481 0.79616 1.00000
Ba2 Ba 0.76628 0.55519 0.29616 1.00000
Ba3 Ba 0.76628 0.94481 0.29616 1.00000
Ba4 Ba 0.23372 0.44481 0.70384 1.00000
Ba5 Ba 0.73372 0.55519 0.79616 1.00000
Ba6 Ba 0.26628 0.44481 0.20384 1.00000
Ba7 Ba 0.26628 0.05519 0.20384 1.00000
Ba8 Ba 0.23372 0.05519 0.70384 1.00000
Sc1 Sc 0.92166 0.08552 0.58642 1.00000
Sc2 Sc 0.86065 0.25000 0.02484 1.00000
Sc3 Sc 0.57834 0.08552 0.08642 1.00000
Sc4 Sc 0.07834 0.91448 0.41358 1.00000
Sc5 Sc 0.14100 0.41695 0.96588 1.00000
Sc6 Sc 0.07834 0.58552 0.41358 1.00000
Sc7 Sc 0.35900 0.41695 0.46588 1.00000
Sc8 Sc 0.57834 0.41448 0.08642 1.00000
Sc9 Sc 0.63935 0.25000 0.52484 1.00000
Sc10 Sc 0.64100 0.91695 0.53412 1.00000
Sc11 Sc 0.85900 0.91695 0.03412 1.00000
Sc12 Sc 0.36065 0.75000 0.47516 1.00000
Sc13 Sc 0.93044 0.75000 0.59270 1.00000
Sc14 Sc 0.42166 0.58552 0.91358 1.00000
Sc15 Sc 0.13935 0.75000 0.97516 1.00000
Sc16 Sc 0.06956 0.25000 0.40730 1.00000
Sc17 Sc 0.85900 0.58305 0.03412 1.00000
Sc18 Sc 0.43044 0.25000 0.90730 1.00000
Sc19 Sc 0.92166 0.41448 0.58642 1.00000
Sc20 Sc 0.56956 0.75000 0.09270 1.00000
Sc21 Sc 0.14100 0.08305 0.96588 1.00000
Sc22 Sc 0.64100 0.58305 0.53412 1.00000
Sc23 Sc 0.35900 0.08305 0.46588 1.00000
Sc24 Sc 0.42166 0.91448 0.91358 1.00000
Ag1 Ag 0.95961 0.25000 0.21116 1.00000
Ag2 Ag 0.04323 0.75000 0.17524 1.00000
Ag3 Ag 0.95677 0.25000 0.82476 1.00000
Ag4 Ag 0.45677 0.75000 0.67524 1.00000
Ag5 Ag 0.04039 0.75000 0.78884 1.00000
Ag6 Ag 0.45961 0.75000 0.28884 1.00000
Ag7 Ag 0.54323 0.25000 0.32476 1.00000
Ag8 Ag 0.54039 0.25000 0.71116 1.00000
S1 S 0.36482 0.08360 0.01477 1.00000
S2 S 0.59072 0.75000 0.42745 1.00000
S3 S 0.13518 0.41640 0.51477 1.00000
S4 S 0.29583 0.25000 0.36306 1.00000
S5 S 0.40928 0.25000 0.57255 1.00000
S6 S 0.20417 0.25000 0.86306 1.00000
S7 S 0.02125 0.07812 0.31058 1.00000
S8 S 0.08598 0.57829 0.07540 1.00000
S9 S 0.36337 0.75000 0.01914 1.00000
S10 S 0.80127 0.41175 0.13105 1.00000
S11 S 0.91402 0.07829 0.92460 1.00000
S12 S 0.63518 0.91640 0.98523 1.00000
S13 S 0.63663 0.25000 0.98086 1.00000
S14 S 0.41402 0.92171 0.57540 1.00000
S15 S 0.50978 0.75000 0.82085 1.00000
S16 S 0.08598 0.92171 0.07540 1.00000
S17 S 0.97875 0.92188 0.68942 1.00000
S18 S 0.86482 0.91640 0.48523 1.00000
S19 S 0.99022 0.75000 0.32085 1.00000
S20 S 0.19873 0.58825 0.86895 1.00000
S21 S 0.47875 0.07812 0.81058 1.00000
S22 S 0.47875 0.42188 0.81058 1.00000
S23 S 0.30127 0.58825 0.36895 1.00000
S24 S 0.86337 0.25000 0.48086 1.00000
S25 S 0.49022 0.25000 0.17915 1.00000
S26 S 0.13518 0.08360 0.51477 1.00000
S27 S 0.63518 0.58360 0.98523 1.00000
S28 S 0.80127 0.08825 0.13105 1.00000
S29 S 0.58598 0.42171 0.42460 1.00000
S30 S 0.86482 0.58360 0.48523 1.00000
S31 S 0.13663 0.75000 0.51914 1.00000
S32 S 0.69873 0.41175 0.63105 1.00000
S33 S 0.00978 0.25000 0.67915 1.00000
S34 S 0.90928 0.75000 0.92745 1.00000
S35 S 0.52125 0.92188 0.18942 1.00000
S36 S 0.58598 0.07829 0.42460 1.00000
S37 S 0.36482 0.41640 0.01477 1.00000
S38 S 0.09072 0.25000 0.07255 1.00000
S39 S 0.79583 0.75000 0.13694 1.00000
S40 S 0.30127 0.91175 0.36895 1.00000
S41 S 0.19873 0.91175 0.86895 1.00000
S42 S 0.52125 0.57812 0.18942 1.00000
S43 S 0.97875 0.57812 0.68942 1.00000
S44 S 0.91402 0.42171 0.92460 1.00000
S45 S 0.41402 0.57829 0.57540 1.00000
S46 S 0.70417 0.75000 0.63694 1.00000
S47 S 0.02125 0.42188 0.31058 1.00000
S48 S 0.69873 0.08825 0.63105 1.00000
