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Pr4TlCdAu2

Alexandria ALEX

Alex-ID: agm004795099 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Pr4TlCdAu2
Alex-ID
agm004795099
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
227.86
ų
Cell a
5.3334
Å
Cell b
5.3334
Å
Cell c
9.7490
Å
α angle
74.13
°
β angle
74.13
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4TlCdAu2
Pr
4.00 · 50.0%
Tl
1.00 · 12.5%
Cd
1.00 · 12.5%
Au
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0687
eV/atom
Formation energy
-0.5054
eV/atom
Corrected total energy
-33.0236
eV
Raw total energy
-33.0236
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2113
Total magnetisation
0.0116
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

Pr2TlCd PrAu

Computed at

2023-01-21 21:19:51.257451

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: agm004795099).

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 agm004795099
data_agm004795099
_cell_length_a     5.33337
_cell_length_b     5.33337
_cell_length_c     9.74895
_cell_angle_alpha  74.12525
_cell_angle_beta   74.12525
_cell_angle_gamma  60.00000
_cell_volume       227.86118
_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 0.37697 0.37697 0.86909 1.00000
  Pr2 Pr 0.87723 0.87723 0.36832 1.00000
  Pr3 Pr 0.12277 0.12277 0.63168 1.00000
  Pr4 Pr 0.62303 0.62303 0.13091 1.00000
  Tl1 Tl 0.50000 0.50000 0.50000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.73485 0.73485 0.79546 1.00000
  Au2 Au 0.26515 0.26515 0.20454 1.00000
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