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Pm6InSn

Alexandria ALEX

Alex-ID: agm003774597 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Pm6InSn
Alex-ID
agm003774597
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
240.74
ų
Cell a
4.9407
Å
Cell b
4.9407
Å
Cell c
9.8619
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6InSn
Pm
6.00 · 75.0%
In
1.00 · 12.5%
Sn
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0037
eV/atom
Formation energy
-0.3641
eV/atom
Corrected total energy
-38.1889
eV
Raw total energy
-38.1889
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.0396
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC6_19_spg123

Decomposition

Pm3In Pm5Sn3 Pm

Computed at

2022-04-20 02:55:33.414585

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: agm003774597).

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 agm003774597
data_agm003774597
_cell_length_a     4.94073
_cell_length_b     4.94073
_cell_length_c     9.86194
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       240.73750
_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 0.50000 0.50000 0.00000 1.00000
  Pm2 Pm 0.50000 0.50000 0.50000 1.00000
  Pm3 Pm 0.50000 0.00000 0.24768 1.00000
  Pm4 Pm 0.50000 0.00000 0.75232 1.00000
  Pm5 Pm 0.00000 0.50000 0.24768 1.00000
  Pm6 Pm 0.00000 0.50000 0.75232 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
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