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Dy2Tm(AgSe2)3

Alexandria ALEX

Alex-ID: agm024324345 · Space group: C2/m (#12)

Basic Information

Formula
Dy2Tm(AgSe2)3
Alex-ID
agm024324345
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
324.38
ų
Cell a
8.3838
Å
Cell b
8.3838
Å
Cell c
9.9799
Å
α angle
73.87
°
β angle
106.13
°
γ angle
151.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Tm(AgSe2)3
Dy
2.00 · 16.7%
Tm
1.00 · 8.3%
Ag
3.00 · 25.0%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0381
eV/atom
Formation energy
-1.1732
eV/atom
Corrected total energy
-57.2552
eV
Raw total energy
-57.2552
eV

Electronic Structure

Indirect band gap
1.6727
eV
Direct band gap
1.8233
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_166_spg12

Decomposition

TmAgSe2 DyAgSe2

Computed at

2024-10-28 16:06:09

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: agm024324345).

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 agm024324345
data_agm024324345
_cell_length_a     8.38381
_cell_length_b     8.38381
_cell_length_c     9.97986
_cell_angle_alpha  73.86648
_cell_angle_beta   106.13352
_cell_angle_gamma  151.13624
_cell_volume       324.37995
_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 0.83845 0.16155 0.16362 1.00000
  Dy2 Dy 0.16155 0.83845 0.83638 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  Ag2 Ag 0.82039 0.17961 0.54675 1.00000
  Ag3 Ag 0.17961 0.82039 0.45325 1.00000
  Se1 Se 0.31752 0.68248 0.35541 1.00000
  Se2 Se 0.65793 0.34207 0.02778 1.00000
  Se3 Se 0.68248 0.31752 0.64459 1.00000
  Se4 Se 0.98543 0.01457 0.68954 1.00000
  Se5 Se 0.01457 0.98543 0.31046 1.00000
  Se6 Se 0.34207 0.65793 0.97222 1.00000
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