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SrPm5Au6

Alexandria ALEX

Alex-ID: agm006136607 · Space group: Cmmm (#65)

Basic Information

Formula
SrPm5Au6
Alex-ID
agm006136607
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
307.99
ų
Cell a
5.2456
Å
Cell b
7.4210
Å
Cell c
8.3334
Å
α angle
90.00
°
β angle
108.30
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrPm5Au6
Sr
1.00 · 8.3%
Au
6.00 · 50.0%
Pm
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0461
eV/atom
Formation energy
-0.7706
eV/atom
Corrected total energy
-54.3540
eV
Raw total energy
-54.3540
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9383
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

PmAu SrAu

Computed at

2023-09-09 05:59:52.165837

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: agm006136607).

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 agm006136607
data_agm006136607
_cell_length_a     5.24557
_cell_length_b     7.42096
_cell_length_c     8.33341
_cell_angle_alpha  89.99997
_cell_angle_beta   108.30081
_cell_angle_gamma  89.99998
_cell_volume       307.98843
_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
  Au1 Au 0.82762 0.74565 0.65095 1.00000
  Au2 Au 0.82762 0.25435 0.65095 1.00000
  Au3 Au 0.50000 0.26619 0.00000 1.00000
  Au4 Au 0.50000 0.73381 1.00000 1.00000
  Au5 Au 0.17238 0.74565 0.34905 1.00000
  Au6 Au 0.17238 0.25435 0.34905 1.00000
  Pm1 Pm 0.66383 0.50000 0.33070 1.00000
  Pm2 Pm 0.33657 0.00000 0.67076 1.00000
  Pm3 Pm 0.00000 0.50000 0.00000 1.00000
  Pm4 Pm 0.66343 1.00000 0.32924 1.00000
  Pm5 Pm 0.33617 0.50000 0.66930 1.00000
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