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Pm2Mg2Sn

Alexandria ALEX

Alex-ID: agm003406325 · Space group: I4/mmm (#139)

Basic Information

Formula
Pm2Mg2Sn
Alex-ID
agm003406325
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
149.19
ų
Cell a
3.9230
Å
Cell b
3.9230
Å
Cell c
10.0829
Å
α angle
101.22
°
β angle
101.22
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Mg2Sn
Pm
2.00 · 40.0%
Mg
2.00 · 40.0%
Sn
1.00 · 20.0%

Energy & Stability

Energy above hull
0.3476
eV/atom
Formation energy
-0.0807
eV/atom
Corrected total energy
-17.0967
eV
Raw total energy
-17.0967
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
4.8744
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

Pm3(Mg2Sn)2 Pm5Sn3 PmMg3

Computed at

2022-02-11 03:36:59.040344

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: agm003406325).

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 agm003406325
data_agm003406325
_cell_length_a     3.92305
_cell_length_b     3.92305
_cell_length_c     10.08295
_cell_angle_alpha  101.21777
_cell_angle_beta   101.21777
_cell_angle_gamma  90.00000
_cell_volume       149.19113
_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 0.40294 0.40294 0.80588 1.00000
  Pm2 Pm 0.59706 0.59706 0.19412 1.00000
  Mg1 Mg 0.75000 0.25000 0.50000 1.00000
  Mg2 Mg 0.25000 0.75000 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
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