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PmTm5Sn2

Alexandria ALEX

Alex-ID: agm003480452 · Space group: Immm (#71)

Basic Information

Formula
PmTm5Sn2
Alex-ID
agm003480452
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
241.91
ų
Cell a
4.5086
Å
Cell b
7.7111
Å
Cell c
7.7111
Å
α angle
76.45
°
β angle
73.00
°
γ angle
73.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmTm5Sn2
Pm
1.00 · 12.5%
Tm
5.00 · 62.5%
Sn
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1851
eV/atom
Formation energy
-0.2867
eV/atom
Corrected total energy
-37.4073
eV
Raw total energy
-37.4073
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
11.1829
Total magnetisation
1.0374
μB

Additional Information

Prototype ID

AB2C5_645_spg71

Decomposition

Tm5Sn3 Pm3Tm2Sn3 Tm

Computed at

2022-02-23 03:49:57.168765

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: agm003480452).

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 agm003480452
data_agm003480452
_cell_length_a     4.50862
_cell_length_b     7.71110
_cell_length_c     7.71110
_cell_angle_alpha  76.45439
_cell_angle_beta   73.00156
_cell_angle_gamma  73.00156
_cell_volume       241.90994
_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
  Tm1 Tm 0.00000 0.50000 0.50000 1.00000
  Tm2 Tm 0.65299 0.53362 0.16040 1.00000
  Tm3 Tm 0.34701 0.46638 0.83960 1.00000
  Tm4 Tm 0.34701 0.83960 0.46638 1.00000
  Tm5 Tm 0.65299 0.16040 0.53362 1.00000
  Sn1 Sn 0.71703 0.78297 0.78297 1.00000
  Sn2 Sn 0.28297 0.21703 0.21703 1.00000
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