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PrDy2(TlCd)2

Alexandria ALEX

Alex-ID: agm004548880 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
PrDy2(TlCd)2
Alex-ID
agm004548880
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
194.71
ų
Cell a
5.0440
Å
Cell b
5.0440
Å
Cell c
9.3045
Å
α angle
74.27
°
β angle
74.27
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrDy2(TlCd)2
Pr
1.00 · 14.3%
Dy
2.00 · 28.6%
Tl
2.00 · 28.6%
Cd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1762
eV/atom
Formation energy
-0.1743
eV/atom
Corrected total energy
-21.7913
eV
Raw total energy
-21.7913
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6904
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2D2_16_spg166

Decomposition

Dy3Tl2Cd Pr3(TlCd2)2

Computed at

2022-06-22 01:43:54.281743

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: agm004548880).

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 agm004548880
data_agm004548880
_cell_length_a     5.04398
_cell_length_b     5.04398
_cell_length_c     9.30452
_cell_angle_alpha  74.27322
_cell_angle_beta   74.27322
_cell_angle_gamma  60.00000
_cell_volume       194.70872
_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
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.13416 0.13416 0.59751 1.00000
  Dy2 Dy 0.86584 0.86584 0.40249 1.00000
  Tl1 Tl 0.73290 0.73290 0.80130 1.00000
  Tl2 Tl 0.26710 0.26710 0.19870 1.00000
  Cd1 Cd 0.56771 0.56771 0.29686 1.00000
  Cd2 Cd 0.43229 0.43229 0.70314 1.00000
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