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Pm6InAu2

Alexandria ALEX

Alex-ID: agm005805790 · Space group: Immm (#71)

Basic Information

Formula
Pm6InAu2
Alex-ID
agm005805790
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
541.93
ų
Cell a
8.9100
Å
Cell b
8.9100
Å
Cell c
8.9100
Å
α angle
105.18
°
β angle
110.34
°
γ angle
112.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6InAu2
Pm
12.00 · 66.7%
In
2.00 · 11.1%
Au
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0446
eV/atom
Formation energy
-0.4484
eV/atom
Corrected total energy
-83.7279
eV
Raw total energy
-83.7278
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0158
eV
DOS at Fermi level
20.6797
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_798_spg71

Decomposition

Pm5In3 Pm2Au Pm3In

Computed at

2023-07-08 05:49:09.721075

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: agm005805790).

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 agm005805790
data_agm005805790
_cell_length_a     8.90999
_cell_length_b     8.90999
_cell_length_c     8.90999
_cell_angle_alpha  105.17950
_cell_angle_beta   110.34310
_cell_angle_gamma  112.98655
_cell_volume       541.93356
_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 0.53647 0.71808 0.81839 1.00000
  Pm2 Pm 0.46353 0.28192 0.18161 1.00000
  Pm3 Pm 0.10031 0.28192 0.81839 1.00000
  Pm4 Pm 0.89969 0.71808 0.18161 1.00000
  Pm5 Pm 0.80200 0.75901 0.56101 1.00000
  Pm6 Pm 0.19800 0.24099 0.43899 1.00000
  Pm7 Pm 0.19800 0.75901 0.95701 1.00000
  Pm8 Pm 0.80200 0.24099 0.04299 1.00000
  Pm9 Pm 0.70509 0.37856 0.67347 1.00000
  Pm10 Pm 0.29491 0.62144 0.32653 1.00000
  Pm11 Pm 0.29491 0.96838 0.67347 1.00000
  Pm12 Pm 0.70509 0.03162 0.32653 1.00000
  In1 In 0.00000 0.50000 0.50000 1.00000
  In2 In 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.50000 0.36850 0.86850 1.00000
  Au2 Au 0.50000 0.63150 0.13150 1.00000
  Au3 Au 0.65464 1.00000 0.65464 1.00000
  Au4 Au 0.34536 0.00000 0.34536 1.00000
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