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Pm3Zn9Sn2

Alexandria ALEX

Alex-ID: agm005602528 · Space group: Immm (#71)

Basic Information

Formula
Pm3Zn9Sn2
Alex-ID
agm005602528
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
283.42
ų
Cell a
4.3672
Å
Cell b
8.4834
Å
Cell c
8.4834
Å
α angle
72.03
°
β angle
75.08
°
γ angle
75.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Zn9Sn2
Pm
3.00 · 21.4%
Zn
9.00 · 64.3%
Sn
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0660
eV/atom
Formation energy
-0.3581
eV/atom
Corrected total energy
-38.7753
eV
Raw total energy
-38.7753
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6773
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_15_spg71

Decomposition

Pm2Zn5Sn Pm2Zn17 PmZnSn

Computed at

2023-06-15 06:52:09.593416

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: agm005602528).

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 agm005602528
data_agm005602528
_cell_length_a     4.36722
_cell_length_b     8.48337
_cell_length_c     8.48337
_cell_angle_alpha  72.02877
_cell_angle_beta   75.08419
_cell_angle_gamma  75.08419
_cell_volume       283.42265
_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 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.69192 0.30808 0.30808 1.00000
  Pm3 Pm 0.30808 0.69192 0.69192 1.00000
  Zn1 Zn 0.00000 0.50000 0.50000 1.00000
  Zn2 Zn 0.66519 0.95919 0.71043 1.00000
  Zn3 Zn 0.33481 0.04081 0.28957 1.00000
  Zn4 Zn 0.66519 0.71043 0.95919 1.00000
  Zn5 Zn 0.33481 0.28957 0.04081 1.00000
  Zn6 Zn 0.84674 0.88777 0.41875 1.00000
  Zn7 Zn 0.15326 0.11223 0.58125 1.00000
  Zn8 Zn 0.84674 0.41875 0.88777 1.00000
  Zn9 Zn 0.15326 0.58125 0.11223 1.00000
  Sn1 Sn 0.50000 0.28854 0.71146 1.00000
  Sn2 Sn 0.50000 0.71146 0.28854 1.00000
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