TbDy3Tm3S8
Alexandria ALEXAlex-ID: agm077657340 · Space group: P1 (#1)
Basic Information
Formula
TbDy3Tm3S8
Alex-ID
agm077657340
Elements
4
Sites
45
Space group
P1 (#1)
Crystal system
triclinic
Volume
990.28
ų
Cell a
6.7205
Å
Cell b
7.7617
Å
Cell c
20.1381
Å
α angle
95.49
°
β angle
96.60
°
γ angle
106.70
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
TbDy3Tm3S8
Tb
3.00 · 6.7%
Dy
9.00 · 20.0%
Tm
9.00 · 20.0%
S
24.00 · 53.3%
Energy & Stability
Energy above hull
0.0108
eV/atom
Formation energy
-2.3903
eV/atom
Corrected total energy
-302.1950
eV
Raw total energy
-286.2720
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.3263
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB3C3D8_111_spg1
Decomposition
Dy2(TmS2)3 TbDy4S5 Tb2DyS3
Computed at
2025-01-10 09:11:07
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: agm077657340).
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 agm077657340
data_agm077657340
_cell_length_a 6.72047
_cell_length_b 7.76173
_cell_length_c 20.13812
_cell_angle_alpha 95.49236
_cell_angle_beta 96.59974
_cell_angle_gamma 106.70240
_cell_volume 990.27522
_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
Tb1 Tb 0.06542 0.07376 0.03692 1.00000
Tb2 Tb 0.73446 0.40646 0.70403 1.00000
Tb3 Tb 0.40190 0.73937 0.37065 1.00000
Dy1 Dy 0.98941 0.40360 0.45479 1.00000
Dy2 Dy 0.57451 0.07467 0.53668 1.00000
Dy3 Dy 0.57091 0.57394 0.53664 1.00000
Dy4 Dy 0.64779 0.73799 0.12025 1.00000
Dy5 Dy 0.64966 0.23984 0.12026 1.00000
Dy6 Dy 0.24001 0.90555 0.20225 1.00000
Dy7 Dy 0.32244 0.07777 0.78720 1.00000
Dy8 Dy 0.90258 0.74186 0.87047 1.00000
Dy9 Dy 0.89845 0.24116 0.87216 1.00000
Tm1 Tm 0.06603 0.57257 0.03830 1.00000
Tm2 Tm 0.49232 0.91051 0.95493 1.00000
Tm3 Tm 0.49014 0.40664 0.95252 1.00000
Tm4 Tm 0.74651 0.91404 0.70517 1.00000
Tm5 Tm 0.32019 0.57263 0.78728 1.00000
Tm6 Tm 0.15229 0.74450 0.61840 1.00000
Tm7 Tm 0.39620 0.23705 0.36849 1.00000
Tm8 Tm 0.82197 0.57342 0.28576 1.00000
Tm9 Tm 0.82497 0.07465 0.28822 1.00000
S1 S 0.28764 0.24290 0.49227 1.00000
S2 S 0.53257 0.24088 0.24684 1.00000
S3 S 0.85867 0.90395 0.58197 1.00000
S4 S 0.69359 0.07564 0.41023 1.00000
S5 S 0.44572 0.58390 0.66335 1.00000
S6 S 0.69483 0.56735 0.41026 1.00000
S7 S 0.53388 0.74080 0.24570 1.00000
S8 S 0.20052 0.57629 0.91322 1.00000
S9 S 0.10971 0.40455 0.32691 1.00000
S10 S 0.35742 0.40782 0.07702 1.00000
S11 S 0.10703 0.90545 0.32828 1.00000
S12 S 0.35837 0.90372 0.07638 1.00000
S13 S 0.20055 0.07631 0.91267 1.00000
S14 S 0.44654 0.06942 0.66169 1.00000
S15 S 0.77374 0.73557 0.99531 1.00000
S16 S 0.03265 0.74190 0.74426 1.00000
S17 S 0.77388 0.24376 0.99641 1.00000
S18 S 0.03189 0.24402 0.74579 1.00000
S19 S 0.60901 0.90483 0.82836 1.00000
S20 S 0.94439 0.07421 0.16414 1.00000
S21 S 0.86786 0.40989 0.57998 1.00000
S22 S 0.60942 0.41099 0.82911 1.00000
S23 S 0.94637 0.57178 0.16249 1.00000
S24 S 0.27558 0.74209 0.49600 1.00000
