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Pm(PrAu2)2

Alexandria ALEX

Alex-ID: agm006014718 · Space group: I4/mmm (#139)

Basic Information

Formula
Pm(PrAu2)2
Alex-ID
agm006014718
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
190.55
ų
Cell a
5.3833
Å
Cell b
5.3833
Å
Cell c
7.5974
Å
α angle
110.75
°
β angle
110.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(PrAu2)2
Pm
1.00 · 14.3%
Pr
2.00 · 28.6%
Au
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1517
eV/atom
Formation energy
-0.6414
eV/atom
Corrected total energy
-31.9179
eV
Raw total energy
-31.9179
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5245
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2702_spg139

Decomposition

PmAu2 PrAu

Computed at

2023-10-14 14:41:00

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: agm006014718).

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 agm006014718
data_agm006014718
_cell_length_a     5.38334
_cell_length_b     5.38334
_cell_length_c     7.59745
_cell_angle_alpha  110.74969
_cell_angle_beta   110.74968
_cell_angle_gamma  90.00001
_cell_volume       190.54660
_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
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.71923 0.71923 0.43846 1.00000
  Pr2 Pr 0.28077 0.28077 0.56154 1.00000
  Au1 Au 0.38347 0.88347 0.76694 1.00000
  Au2 Au 0.88347 0.38347 0.76694 1.00000
  Au3 Au 0.61653 0.11653 0.23306 1.00000
  Au4 Au 0.11653 0.61653 0.23306 1.00000
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