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PrTh3Au7

Alexandria ALEX

Alex-ID: agm006001817 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
PrTh3Au7
Alex-ID
agm006001817
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
555.30
ų
Cell a
4.0135
Å
Cell b
11.3186
Å
Cell c
12.4207
Å
α angle
90.00
°
β angle
90.00
°
γ angle
100.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrTh3Au7
Pr
2.00 · 9.1%
Th
6.00 · 27.3%
Au
14.00 · 63.6%

Energy & Stability

Energy above hull
0.1272
eV/atom
Formation energy
-0.6001
eV/atom
Corrected total energy
-113.1880
eV
Raw total energy
-113.1880
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1037
eV
DOS at Fermi level
15.0119
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_211_spg63

Decomposition

ThAu2 PrAu

Computed at

2023-08-12 10:35:10.024873

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: agm006001817).

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 agm006001817
data_agm006001817
_cell_length_a     4.01349
_cell_length_b     11.31865
_cell_length_c     12.42071
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  100.21227
_cell_volume       555.30048
_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 0.90174 0.80348 0.25000 1.00000
  Pr2 Pr 0.09826 0.19652 0.75000 1.00000
  Th1 Th 0.08383 0.16765 0.43553 1.00000
  Th2 Th 0.91617 0.83235 0.56447 1.00000
  Th3 Th 0.28427 0.56854 0.75000 1.00000
  Th4 Th 0.71573 0.43146 0.25000 1.00000
  Th5 Th 0.08382 0.16765 0.06447 1.00000
  Th6 Th 0.91617 0.83235 0.93553 1.00000
  Au1 Au 0.42119 0.84238 0.75000 1.00000
  Au2 Au 0.57881 0.15762 0.25000 1.00000
  Au3 Au 0.47346 0.94692 0.39318 1.00000
  Au4 Au 0.52654 0.05308 0.60682 1.00000
  Au5 Au 0.52654 0.05308 0.89318 1.00000
  Au6 Au 0.47346 0.94692 0.10682 1.00000
  Au7 Au 0.34217 0.68434 0.41244 1.00000
  Au8 Au 0.65783 0.31566 0.58756 1.00000
  Au9 Au 0.21687 0.43374 0.43013 1.00000
  Au10 Au 0.78313 0.56626 0.56987 1.00000
  Au11 Au 0.78313 0.56626 0.93013 1.00000
  Au12 Au 0.21687 0.43374 0.06987 1.00000
  Au13 Au 0.34217 0.68434 0.08756 1.00000
  Au14 Au 0.65783 0.31566 0.91244 1.00000
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