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PrThIrAu

Alexandria ALEX

Alex-ID: agm005200810 · Space group: R3m (#160)

Basic Information

Formula
PrThIrAu
Alex-ID
agm005200810
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
109.86
ų
Cell a
4.1791
Å
Cell b
4.1833
Å
Cell c
7.6498
Å
α angle
90.00
°
β angle
105.87
°
γ angle
120.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrThIrAu
Pr
1.00 · 25.0%
Th
1.00 · 25.0%
Ir
1.00 · 25.0%
Au
1.00 · 25.0%

Energy & Stability

Energy above hull
0.1295
eV/atom
Formation energy
-0.7703
eV/atom
Corrected total energy
-27.4260
eV
Raw total energy
-27.4260
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5194
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_113_spg8

Decomposition

ThIr PrAu

Computed at

2022-07-10 16:46:06.429441

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: agm005200810).

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 agm005200810
data_agm005200810
_cell_length_a     4.17911
_cell_length_b     4.18331
_cell_length_c     7.64979
_cell_angle_alpha  90.00225
_cell_angle_beta   105.86511
_cell_angle_gamma  120.02731
_cell_volume       109.86381
_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 0.48815 0.14199 0.64613 1.00000
  Th1 Th 0.11404 0.95499 0.08371 1.00000
  Ir1 Ir 0.30974 0.55279 0.87825 1.00000
  Au1 Au 0.96597 0.38103 0.36157 1.00000
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