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Dy2TlRh

Alexandria ALEX

Alex-ID: agm068699993 · Space group: C2/m (#12)

Basic Information

Formula
Dy2TlRh
Alex-ID
agm068699993
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
198.64
ų
Cell a
7.2089
Å
Cell b
7.2089
Å
Cell c
7.6510
Å
α angle
88.73
°
β angle
91.27
°
γ angle
150.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2TlRh
Dy
4.00 · 50.0%
Tl
2.00 · 25.0%
Rh
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6500
eV/atom
Corrected total energy
-43.0507
eV
Raw total energy
-43.0507
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
4.0213
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7676_spg2

Decomposition

Dy2TlRh

Computed at

2024-12-04 09:33:39

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: agm068699993).

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 agm068699993
data_agm068699993
_cell_length_a     7.20886
_cell_length_b     7.20886
_cell_length_c     7.65102
_cell_angle_alpha  88.72591
_cell_angle_beta   91.27409
_cell_angle_gamma  150.01862
_cell_volume       198.63834
_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 0.23647 0.76353 0.19344 1.00000
  Dy2 Dy 0.76353 0.23647 0.80656 1.00000
  Dy3 Dy 0.03348 0.96652 0.78727 1.00000
  Dy4 Dy 0.96652 0.03348 0.21273 1.00000
  Tl1 Tl 0.61669 0.38331 0.46541 1.00000
  Tl2 Tl 0.38331 0.61669 0.53459 1.00000
  Rh1 Rh 0.60503 0.39497 0.06044 1.00000
  Rh2 Rh 0.39497 0.60503 0.93956 1.00000
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