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Pm4AlSn2

Alexandria ALEX

Alex-ID: agm003458643 · Space group: R-3m (#166)

Basic Information

Formula
Pm4AlSn2
Alex-ID
agm003458643
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
229.29
ų
Cell a
5.0257
Å
Cell b
5.0257
Å
Cell c
10.8767
Å
α angle
76.64
°
β angle
76.64
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4AlSn2
Pm
4.00 · 57.1%
Al
1.00 · 14.3%
Sn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2641
eV/atom
Formation energy
-0.3832
eV/atom
Corrected total energy
-33.4360
eV
Raw total energy
-33.4360
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2425
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_152_spg166

Decomposition

PmAl Pm5Sn3 PmAl2

Computed at

2022-02-16 01:08:59.609686

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: agm003458643).

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 agm003458643
data_agm003458643
_cell_length_a     5.02566
_cell_length_b     5.02566
_cell_length_c     10.87672
_cell_angle_alpha  76.64238
_cell_angle_beta   76.64238
_cell_angle_gamma  60.00000
_cell_volume       229.28945
_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 0.70346 0.70346 0.88962 1.00000
  Pm2 Pm 0.87619 0.87619 0.37144 1.00000
  Pm3 Pm 0.29654 0.29654 0.11038 1.00000
  Pm4 Pm 0.12381 0.12381 0.62856 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.59493 0.59493 0.21522 1.00000
  Sn2 Sn 0.40507 0.40507 0.78478 1.00000
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