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Pr6Tc2Au

Alexandria ALEX

Alex-ID: agm005805908 · Space group: Immm (#71)

Basic Information

Formula
Pr6Tc2Au
Alex-ID
agm005805908
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
520.51
ų
Cell a
8.7807
Å
Cell b
8.7807
Å
Cell c
8.7807
Å
α angle
107.13
°
β angle
110.65
°
γ angle
110.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6Tc2Au
Pr
12.00 · 66.7%
Tc
4.00 · 22.2%
Au
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0716
eV/atom
Formation energy
-0.1065
eV/atom
Corrected total energy
-107.3430
eV
Raw total energy
-107.3430
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
17.2140
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_160_spg71

Decomposition

Pr2Au Pr Tc

Computed at

2023-07-12 23:03:13.112768

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: agm005805908).

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 agm005805908
data_agm005805908
_cell_length_a     8.78071
_cell_length_b     8.78071
_cell_length_c     8.78071
_cell_angle_alpha  107.13461
_cell_angle_beta   110.64885
_cell_angle_gamma  110.65516
_cell_volume       520.50855
_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 0.52505 0.71385 0.81120 1.00000
  Pr2 Pr 0.47495 0.28615 0.18880 1.00000
  Pr3 Pr 0.09734 0.28615 0.81120 1.00000
  Pr4 Pr 0.90266 0.71385 0.18880 1.00000
  Pr5 Pr 0.79311 0.77748 0.57059 1.00000
  Pr6 Pr 0.20689 0.22252 0.42941 1.00000
  Pr7 Pr 0.20689 0.77748 0.98437 1.00000
  Pr8 Pr 0.79311 0.22252 0.01563 1.00000
  Pr9 Pr 0.71302 0.39651 0.68349 1.00000
  Pr10 Pr 0.28698 0.60349 0.31651 1.00000
  Pr11 Pr 0.28698 0.97047 0.68349 1.00000
  Pr12 Pr 0.71302 0.02953 0.31651 1.00000
  Tc1 Tc 0.50000 0.38686 0.88686 1.00000
  Tc2 Tc 0.50000 0.61314 0.11314 1.00000
  Tc3 Tc 0.62005 1.00000 0.62005 1.00000
  Tc4 Tc 0.37995 0.00000 0.37995 1.00000
  Au1 Au 0.00000 0.50000 0.50000 1.00000
  Au2 Au 0.00000 0.00000 0.00000 1.00000
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