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Pm2TiSn3

Alexandria ALEX

Alex-ID: agm003435201 · Space group: C2/c (#15)

Basic Information

Formula
Pm2TiSn3
Alex-ID
agm003435201
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
322.21
ų
Cell a
8.1446
Å
Cell b
7.7071
Å
Cell c
7.7071
Å
α angle
132.11
°
β angle
100.29
°
γ angle
100.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2TiSn3
Pm
4.00 · 33.3%
Ti
2.00 · 16.7%
Sn
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1428
eV/atom
Formation energy
-0.5037
eV/atom
Corrected total energy
-64.8532
eV
Raw total energy
-64.8532
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0545
eV
DOS at Fermi level
9.9432
Total magnetisation
0.0030
μB

Additional Information

Prototype ID

AB2C3_935_spg12

Decomposition

PmSn2 Ti6Sn5 PmSn

Computed at

2022-02-15 04:21:49.207488

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: agm003435201).

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 agm003435201
data_agm003435201
_cell_length_a     8.14461
_cell_length_b     7.70711
_cell_length_c     7.70711
_cell_angle_alpha  132.11358
_cell_angle_beta   100.29470
_cell_angle_gamma  100.29470
_cell_volume       322.21073
_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 0.25000 0.92732 0.07268 1.00000
  Pm2 Pm 0.25000 0.21962 0.78038 1.00000
  Pm3 Pm 0.75000 0.07268 0.92732 1.00000
  Pm4 Pm 0.75000 0.78038 0.21962 1.00000
  Ti1 Ti 0.25000 0.60712 0.39288 1.00000
  Ti2 Ti 0.75000 0.39288 0.60712 1.00000
  Sn1 Sn 0.04088 0.27312 0.41923 1.00000
  Sn2 Sn 0.54088 0.41923 0.27312 1.00000
  Sn3 Sn 0.00000 0.50000 0.00000 1.00000
  Sn4 Sn 0.95912 0.72688 0.58077 1.00000
  Sn5 Sn 0.50000 0.00000 0.50000 1.00000
  Sn6 Sn 0.45912 0.58077 0.72688 1.00000
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