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PmPbAu5

Alexandria ALEX

Alex-ID: agm005776756 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
PmPbAu5
Alex-ID
agm005776756
Elements
3
Sites
28
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
620.64
ų
Cell a
5.4842
Å
Cell b
9.4687
Å
Cell c
11.9519
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPbAu5
Pm
4.00 · 14.3%
Pb
4.00 · 14.3%
Au
20.00 · 71.4%

Energy & Stability

Energy above hull
0.0834
eV/atom
Formation energy
-0.3390
eV/atom
Corrected total energy
-108.8757
eV
Raw total energy
-108.8757
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0174
eV
DOS at Fermi level
11.1379
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_91_spg62

Decomposition

PbAu2 PmAu3

Computed at

2023-07-14 23:28:07.379332

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: agm005776756).

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 agm005776756
data_agm005776756
_cell_length_a     5.48418
_cell_length_b     9.46869
_cell_length_c     11.95191
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       620.63838
_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 0.25000 0.24940 0.91463 1.00000
  Pm2 Pm 0.75000 0.25060 0.41463 1.00000
  Pm3 Pm 0.25000 0.74940 0.58537 1.00000
  Pm4 Pm 0.75000 0.75060 0.08537 1.00000
  Pb1 Pb 0.25000 0.83752 0.87047 1.00000
  Pb2 Pb 0.75000 0.66248 0.37047 1.00000
  Pb3 Pb 0.25000 0.33752 0.62953 1.00000
  Pb4 Pb 0.75000 0.16248 0.12953 1.00000
  Au1 Au 0.25000 0.56783 0.00635 1.00000
  Au2 Au 0.75000 0.93217 0.50635 1.00000
  Au3 Au 0.25000 0.06783 0.49365 1.00000
  Au4 Au 0.75000 0.43217 0.99365 1.00000
  Au5 Au 0.75000 0.28061 0.78830 1.00000
  Au6 Au 0.25000 0.21939 0.28830 1.00000
  Au7 Au 0.75000 0.78061 0.71170 1.00000
  Au8 Au 0.25000 0.71939 0.21170 1.00000
  Au9 Au 0.25000 0.98534 0.07743 1.00000
  Au10 Au 0.75000 0.51466 0.57743 1.00000
  Au11 Au 0.25000 0.48534 0.42257 1.00000
  Au12 Au 0.75000 0.01466 0.92257 1.00000
  Au13 Au 0.99755 0.45592 0.20561 1.00000
  Au14 Au 0.00245 0.04408 0.70561 1.00000
  Au15 Au 0.50245 0.95592 0.29439 1.00000
  Au16 Au 0.49755 0.54408 0.79439 1.00000
  Au17 Au 0.00245 0.54408 0.79439 1.00000
  Au18 Au 0.99755 0.95592 0.29439 1.00000
  Au19 Au 0.49755 0.04408 0.70561 1.00000
  Au20 Au 0.50245 0.45592 0.20561 1.00000
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