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Dy2Tm(AgS2)3

Alexandria ALEX

Alex-ID: agm040240571 · Space group: P-1 (#2)

Basic Information

Formula
Dy2Tm(AgS2)3
Alex-ID
agm040240571
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
284.67
ų
Cell a
4.0411
Å
Cell b
7.8931
Å
Cell c
9.5988
Å
α angle
106.08
°
β angle
90.35
°
γ angle
103.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Tm(AgS2)3
Dy
2.00 · 16.7%
Tm
1.00 · 8.3%
Ag
3.00 · 25.0%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0115
eV/atom
Formation energy
-1.6490
eV/atom
Corrected total energy
-66.7858
eV
Raw total energy
-62.8050
eV

Electronic Structure

Indirect band gap
2.2694
eV
Direct band gap
2.2983
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_401_spg1

Decomposition

DyAgS2 TmAgS2

Computed at

2024-10-28 17:23:27

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: agm040240571).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm040240571
data_agm040240571
_cell_length_a     4.04110
_cell_length_b     7.89309
_cell_length_c     9.59878
_cell_angle_alpha  106.07961
_cell_angle_beta   90.35210
_cell_angle_gamma  103.92848
_cell_volume       284.67000
_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
  Dy1 Dy 0.66691 0.82806 0.83486 1.00000
  Dy2 Dy 0.33309 0.17194 0.16514 1.00000
  Tm1 Tm 0.00000 0.50000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.50000 1.00000
  Ag2 Ag 0.89156 0.30508 0.89380 1.00000
  Ag3 Ag 0.10844 0.69492 0.10620 1.00000
  S1 S 0.04800 0.57649 0.79648 1.00000
  S2 S 0.71066 0.91566 0.13502 1.00000
  S3 S 0.95200 0.42351 0.20352 1.00000
  S4 S 0.39053 0.25819 0.46183 1.00000
  S5 S 0.60947 0.74181 0.53817 1.00000
  S6 S 0.28934 0.08434 0.86498 1.00000
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