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PmInSi2Au5

Alexandria ALEX

Alex-ID: agm053337366 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
PmInSi2Au5
Alex-ID
agm053337366
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
172.94
ų
Cell a
4.3664
Å
Cell b
4.3664
Å
Cell c
9.0709
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmInSi2Au5
Pm
1.00 · 11.1%
In
1.00 · 11.1%
Si
2.00 · 22.2%
Au
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0189
eV/atom
Formation energy
-0.3934
eV/atom
Corrected total energy
-38.2938
eV
Raw total energy
-38.2938
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8119
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_28_spg123

Decomposition

InAu Pm(SiAu2)2

Computed at

2024-10-26 03:16:41.791769

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: agm053337366).

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 agm053337366
data_agm053337366
_cell_length_a     4.36637
_cell_length_b     4.36637
_cell_length_c     9.07086
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       172.93764
_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
  In1 In 0.00000 0.00000 0.50000 1.00000
  Si1 Si 0.50000 0.50000 0.12992 1.00000
  Si2 Si 0.50000 0.50000 0.87008 1.00000
  Au1 Au 0.00000 0.50000 0.26782 1.00000
  Au2 Au 0.50000 0.00000 0.26782 1.00000
  Au3 Au 0.00000 0.50000 0.73218 1.00000
  Au4 Au 0.50000 0.00000 0.73218 1.00000
  Au5 Au 0.50000 0.50000 0.50000 1.00000
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