Cs3Dy7S12
Alexandria ALEXAlex-ID: agm008201170 · Space group: Pmn2_1 (#31)
Basic Information
Formula
Cs3Dy7S12
Alex-ID
agm008201170
Elements
3
Sites
44
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
1,276.07
ų
Cell a
12.3745
Å
Cell b
4.0301
Å
Cell c
25.5874
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Cs3Dy7S12
Cs
6.00 · 13.6%
Dy
14.00 · 31.8%
S
24.00 · 54.5%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.3410
eV/atom
Corrected total energy
-271.6520
eV
Raw total energy
-255.7290
eV
Electronic Structure
Indirect band gap
1.9152
eV
Direct band gap
1.9152
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A3B7C12_6_spg31
Decomposition
Cs3Dy7S12
Computed at
2025-01-19 09:42:44
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: agm008201170).
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 agm008201170
data_agm008201170
_cell_length_a 12.37449
_cell_length_b 4.03013
_cell_length_c 25.58745
_cell_angle_alpha 90.00000
_cell_angle_beta 89.99657
_cell_angle_gamma 90.00000
_cell_volume 1276.06589
_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
Cs1 Cs 0.47857 0.00000 0.87314 1.00000
Cs2 Cs 0.02697 0.00000 0.13499 1.00000
Cs3 Cs 0.97310 0.50000 0.63520 1.00000
Cs4 Cs 0.52102 0.50000 0.37335 1.00000
Cs5 Cs 0.20939 0.00000 0.51968 1.00000
Cs6 Cs 0.79085 0.50000 0.01982 1.00000
Dy1 Dy 0.65884 0.00000 0.18612 1.00000
Dy2 Dy 0.83767 0.00000 0.81491 1.00000
Dy3 Dy 0.16207 0.50000 0.31478 1.00000
Dy4 Dy 0.34109 0.50000 0.68602 1.00000
Dy5 Dy 0.75596 0.50000 0.50122 1.00000
Dy6 Dy 0.24443 0.00000 0.00111 1.00000
Dy7 Dy 0.54033 0.00000 0.58451 1.00000
Dy8 Dy 0.96419 0.00000 0.41400 1.00000
Dy9 Dy 0.03587 0.50000 0.91401 1.00000
Dy10 Dy 0.45989 0.50000 0.08450 1.00000
Dy11 Dy 0.33206 0.00000 0.21055 1.00000
Dy12 Dy 0.16998 0.00000 0.79039 1.00000
Dy13 Dy 0.82971 0.50000 0.29049 1.00000
Dy14 Dy 0.66785 0.50000 0.71062 1.00000
S1 S 0.50695 0.00000 0.69613 1.00000
S2 S 0.99308 0.00000 0.30331 1.00000
S3 S 0.00665 0.50000 0.80333 1.00000
S4 S 0.49297 0.50000 0.19613 1.00000
S5 S 0.30701 0.00000 0.31676 1.00000
S6 S 0.19462 0.00000 0.68249 1.00000
S7 S 0.80533 0.50000 0.18260 1.00000
S8 S 0.69272 0.50000 0.81684 1.00000
S9 S 0.60801 0.00000 0.48538 1.00000
S10 S 0.90817 0.00000 0.51601 1.00000
S11 S 0.09223 0.50000 0.01595 1.00000
S12 S 0.39240 0.50000 0.98532 1.00000
S13 S 0.60955 0.00000 0.08235 1.00000
S14 S 0.88594 0.00000 0.91814 1.00000
S15 S 0.11412 0.50000 0.41805 1.00000
S16 S 0.39066 0.50000 0.58227 1.00000
S17 S 0.68667 0.00000 0.29063 1.00000
S18 S 0.81093 0.00000 0.71046 1.00000
S19 S 0.18895 0.50000 0.21032 1.00000
S20 S 0.31300 0.50000 0.79051 1.00000
S21 S 0.31292 0.00000 0.10328 1.00000
S22 S 0.18362 0.00000 0.89754 1.00000
S23 S 0.81639 0.50000 0.39764 1.00000
S24 S 0.68728 0.50000 0.60336 1.00000
