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PmEr5Sn6

Alexandria ALEX

Alex-ID: agm003676468 · Space group: C2/m (#12)

Basic Information

Formula
PmEr5Sn6
Alex-ID
agm003676468
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
333.18
ų
Cell a
8.3764
Å
Cell b
6.0647
Å
Cell c
8.2086
Å
α angle
68.32
°
β angle
79.13
°
γ angle
59.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmEr5Sn6
Pm
1.00 · 8.3%
Er
5.00 · 41.7%
Sn
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1116
eV/atom
Formation energy
-0.5971
eV/atom
Corrected total energy
-58.7467
eV
Raw total energy
-58.7467
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
7.4696
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_69_spg12

Decomposition

Er11Sn10 Pm2Er3Sn4 PmSn2

Computed at

2022-04-10 04:04:46.743369

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: agm003676468).

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 agm003676468
data_agm003676468
_cell_length_a     8.37643
_cell_length_b     6.06471
_cell_length_c     8.20857
_cell_angle_alpha  68.32055
_cell_angle_beta   79.12761
_cell_angle_gamma  59.29624
_cell_volume       333.18313
_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
  Er1 Er 0.50000 0.15879 0.68242 1.00000
  Er2 Er 0.00000 0.32789 0.34421 1.00000
  Er3 Er 0.50000 0.50000 0.00000 1.00000
  Er4 Er 0.00000 0.67211 0.65579 1.00000
  Er5 Er 0.50000 0.84121 0.31758 1.00000
  Sn1 Sn 0.73733 0.09897 0.33937 1.00000
  Sn2 Sn 0.26267 0.56166 0.33937 1.00000
  Sn3 Sn 0.23750 0.27538 0.00000 1.00000
  Sn4 Sn 0.76250 0.72462 1.00000 1.00000
  Sn5 Sn 0.73733 0.43834 0.66063 1.00000
  Sn6 Sn 0.26267 0.90103 0.66063 1.00000
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