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Pm3Mg3CuSn2

Alexandria ALEX

Alex-ID: agm033476457 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Pm3Mg3CuSn2
Alex-ID
agm033476457
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
227.75
ų
Cell a
7.6105
Å
Cell b
7.6105
Å
Cell c
4.5405
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Mg3CuSn2
Pm
3.00 · 33.3%
Mg
3.00 · 33.3%
Cu
1.00 · 11.1%
Sn
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5119
eV/atom
Corrected total energy
-35.8086
eV
Raw total energy
-35.8086
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0636
eV
DOS at Fermi level
3.1898
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_46_spg189

Decomposition

Pm3Mg3CuSn2

Computed at

2024-11-02 01:20:27.038663

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: agm033476457).

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 agm033476457
data_agm033476457
_cell_length_a     7.61052
_cell_length_b     7.61052
_cell_length_c     4.54046
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       227.75048
_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 0.40297 0.00000 0.50000 1.00000
  Pm2 Pm 0.59703 0.59703 0.50000 1.00000
  Pm3 Pm 0.00000 0.40297 0.50000 1.00000
  Mg1 Mg 0.00000 0.76624 0.00000 1.00000
  Mg2 Mg 0.23376 0.23376 0.00000 1.00000
  Mg3 Mg 0.76624 0.00000 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Sn1 Sn 0.66667 0.33333 0.00000 1.00000
  Sn2 Sn 0.33333 0.66667 0.00000 1.00000
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