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Dy3Tl4CrSe8

Alexandria ALEX

Alex-ID: agm004723232 · Space group: R-3m (#166)

Basic Information

Formula
Dy3Tl4CrSe8
Alex-ID
agm004723232
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
450.04
ų
Cell a
8.1861
Å
Cell b
9.0825
Å
Cell c
8.1866
Å
α angle
116.80
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Tl4CrSe8
Dy
3.00 · 18.8%
Tl
4.00 · 25.0%
Cr
1.00 · 6.3%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0466
eV/atom
Formation energy
-1.1140
eV/atom
Corrected total energy
-78.6487
eV
Raw total energy
-78.6487
eV

Electronic Structure

Indirect band gap
0.0295
eV
Direct band gap
0.3053
eV
DOS at Fermi level
1.2184
Total magnetisation
3.0154
μB

Additional Information

Prototype ID

AB3C4D8_65_spg12

Decomposition

TlCr3Se5 Dy(TlSe)3 DyTlSe2

Computed at

2023-02-03 13:00:27.736586

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: agm004723232).

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 agm004723232
data_agm004723232
_cell_length_a     8.18613
_cell_length_b     9.08248
_cell_length_c     8.18663
_cell_angle_alpha  116.80483
_cell_angle_beta   119.99797
_cell_angle_gamma  90.00000
_cell_volume       450.04071
_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 0.50000 0.50000 0.00000 1.00000
  Dy2 Dy 0.50000 0.50000 0.50000 1.00000
  Dy3 Dy 0.00000 0.50000 0.50000 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Tl2 Tl 0.50000 0.00000 0.50000 1.00000
  Tl3 Tl 0.00000 0.00000 0.00000 1.00000
  Tl4 Tl 0.00000 0.00000 0.50000 1.00000
  Cr1 Cr 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.22081 0.69536 0.97466 1.00000
  Se2 Se 0.22061 0.69521 0.44123 1.00000
  Se3 Se 0.26413 0.29250 0.52827 1.00000
  Se4 Se 0.75385 0.69536 0.97466 1.00000
  Se5 Se 0.24615 0.30464 0.02534 1.00000
  Se6 Se 0.73587 0.70750 0.47173 1.00000
  Se7 Se 0.77939 0.30479 0.55877 1.00000
  Se8 Se 0.77919 0.30464 0.02534 1.00000
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