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Pr7TlAu4

Alexandria ALEX

Alex-ID: agm003667367 · Space group: C2/m (#12)

Basic Information

Formula
Pr7TlAu4
Alex-ID
agm003667367
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
350.98
ų
Cell a
5.8996
Å
Cell b
8.9084
Å
Cell c
7.8226
Å
α angle
71.83
°
β angle
67.85
°
γ angle
70.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr7TlAu4
Pr
7.00 · 58.3%
Tl
1.00 · 8.3%
Au
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2008
eV/atom
Formation energy
-0.3990
eV/atom
Corrected total energy
-53.7512
eV
Raw total energy
-53.7512
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
13.5739
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_86_spg12

Decomposition

Pr2Au Pr5Tl3 PrAu

Computed at

2022-04-20 13:27:39.730753

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: agm003667367).

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 agm003667367
data_agm003667367
_cell_length_a     5.89959
_cell_length_b     8.90843
_cell_length_c     7.82265
_cell_angle_alpha  71.82901
_cell_angle_beta   67.84682
_cell_angle_gamma  70.66297
_cell_volume       350.97624
_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 0.79641 0.91178 0.49540 1.00000
  Pr2 Pr 0.20359 0.08822 0.50460 1.00000
  Pr3 Pr 0.06222 0.61635 0.25922 1.00000
  Pr4 Pr 0.93778 0.38365 0.74078 1.00000
  Pr5 Pr 0.28637 0.66671 0.76055 1.00000
  Pr6 Pr 0.50000 0.00000 0.00000 1.00000
  Pr7 Pr 0.71363 0.33329 0.23945 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.53575 0.27684 0.65165 1.00000
  Au2 Au 0.46425 0.72316 0.34835 1.00000
  Au3 Au 0.69849 0.65547 0.94755 1.00000
  Au4 Au 0.30151 0.34453 0.05245 1.00000
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