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Pm4TmSn4

Alexandria ALEX

Alex-ID: agm003592736 · Space group: P4_2/n (#86)

Basic Information

Formula
Pm4TmSn4
Alex-ID
agm003592736
Elements
3
Sites
18
Space group
P4_2/n (#86)
Crystal system
tetragonal
Volume
573.07
ų
Cell a
6.4227
Å
Cell b
9.4459
Å
Cell c
9.4459
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4TmSn4
Pm
8.00 · 44.4%
Tm
2.00 · 11.1%
Sn
8.00 · 44.4%

Energy & Stability

Energy above hull
0.2869
eV/atom
Formation energy
-0.4794
eV/atom
Corrected total energy
-87.6002
eV
Raw total energy
-87.6002
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
14.4110
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_177_spg86

Decomposition

Pm5Sn4 Pm2Tm3Sn4

Computed at

2022-04-06 00:52:02.769901

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: agm003592736).

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 agm003592736
data_agm003592736
_cell_length_a     6.42274
_cell_length_b     9.44590
_cell_length_c     9.44590
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       573.06948
_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 0.36491 0.28551 0.91962 1.00000
  Pm2 Pm 0.86491 0.58038 0.78551 1.00000
  Pm3 Pm 0.36491 0.71449 0.08038 1.00000
  Pm4 Pm 0.13509 0.21449 0.58038 1.00000
  Pm5 Pm 0.63509 0.91962 0.71449 1.00000
  Pm6 Pm 0.13509 0.78551 0.41962 1.00000
  Pm7 Pm 0.86491 0.41962 0.21449 1.00000
  Pm8 Pm 0.63509 0.08038 0.28551 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.64170 0.77161 0.39461 1.00000
  Sn2 Sn 0.64170 0.22839 0.60539 1.00000
  Sn3 Sn 0.14170 0.89461 0.72839 1.00000
  Sn4 Sn 0.85830 0.27161 0.89461 1.00000
  Sn5 Sn 0.85830 0.72839 0.10539 1.00000
  Sn6 Sn 0.35830 0.39461 0.22839 1.00000
  Sn7 Sn 0.35830 0.60539 0.77161 1.00000
  Sn8 Sn 0.14170 0.10539 0.27161 1.00000
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