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Sr(Pm3Au4)2

Alexandria ALEX

Alex-ID: agm072256159 · Space group: R-3 (#148)

Basic Information

Formula
Sr(Pm3Au4)2
Alex-ID
agm072256159
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
403.34
ų
Cell a
7.7650
Å
Cell b
7.7650
Å
Cell c
7.7650
Å
α angle
70.59
°
β angle
70.59
°
γ angle
70.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(Pm3Au4)2
Sr
1.00 · 6.7%
Pm
6.00 · 40.0%
Au
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1630
eV/atom
Formation energy
-0.6498
eV/atom
Corrected total energy
-66.1585
eV
Raw total energy
-66.1585
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0350
eV
DOS at Fermi level
12.5861
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_38_spg148

Decomposition

PmAu2 PmAu SrAu

Computed at

2024-10-07 08:19:12.805861

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: agm072256159).

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 agm072256159
data_agm072256159
_cell_length_a     7.76499
_cell_length_b     7.76499
_cell_length_c     7.76499
_cell_angle_alpha  70.59321
_cell_angle_beta   70.59321
_cell_angle_gamma  70.59321
_cell_volume       403.33893
_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
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.84645 0.57900 0.34513 1.00000
  Pm2 Pm 0.57900 0.34513 0.84645 1.00000
  Pm3 Pm 0.34513 0.84645 0.57900 1.00000
  Pm4 Pm 0.15355 0.42100 0.65487 1.00000
  Pm5 Pm 0.42100 0.65487 0.15355 1.00000
  Pm6 Pm 0.65487 0.15355 0.42100 1.00000
  Au1 Au 0.71604 0.71604 0.71604 1.00000
  Au2 Au 0.28396 0.28396 0.28396 1.00000
  Au3 Au 0.17177 0.57550 0.95598 1.00000
  Au4 Au 0.57550 0.95598 0.17177 1.00000
  Au5 Au 0.95598 0.17177 0.57550 1.00000
  Au6 Au 0.82823 0.42450 0.04402 1.00000
  Au7 Au 0.42450 0.04402 0.82823 1.00000
  Au8 Au 0.04402 0.82823 0.42450 1.00000
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