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PrTh(GeAu)2

Alexandria ALEX

Alex-ID: agm047779954 · Space group: P-3m1 (#164)

Basic Information

Formula
PrTh(GeAu)2
Alex-ID
agm047779954
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
140.84
ų
Cell a
4.4402
Å
Cell b
4.4402
Å
Cell c
8.2490
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrTh(GeAu)2
Pr
1.00 · 16.7%
Th
1.00 · 16.7%
Ge
2.00 · 33.3%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0099
eV/atom
Formation energy
-0.7741
eV/atom
Corrected total energy
-32.6406
eV
Raw total energy
-32.6406
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3916
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_32_spg164

Decomposition

ThGeAu PrGeAu

Computed at

2024-09-26 05:28:24.159705

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: agm047779954).

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 agm047779954
data_agm047779954
_cell_length_a     4.44019
_cell_length_b     4.44019
_cell_length_c     8.24897
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       140.84222
_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 0.50000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.33333 0.66667 0.73687 1.00000
  Ge2 Ge 0.66667 0.33333 0.26313 1.00000
  Au1 Au 0.33333 0.66667 0.22767 1.00000
  Au2 Au 0.66667 0.33333 0.77233 1.00000
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