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Pm8ErSn6

Alexandria ALEX

Alex-ID: agm003697481 · Space group: R-3 (#148)

Basic Information

Formula
Pm8ErSn6
Alex-ID
agm003697481
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
488.53
ų
Cell a
9.2577
Å
Cell b
9.2577
Å
Cell c
8.4788
Å
α angle
56.91
°
β angle
56.91
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm8ErSn6
Pm
8.00 · 53.3%
Er
1.00 · 6.7%
Sn
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1666
eV/atom
Formation energy
-0.5631
eV/atom
Corrected total energy
-75.0313
eV
Raw total energy
-75.0313
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1310
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

AB6C8_64_spg148

Decomposition

Pm4Sn3 Pm5Sn3 Pm3Er2Sn3

Computed at

2022-04-13 14:54:55.104479

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: agm003697481).

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 agm003697481
data_agm003697481
_cell_length_a     9.25770
_cell_length_b     9.25770
_cell_length_c     8.47882
_cell_angle_alpha  56.91170
_cell_angle_beta   56.91170
_cell_angle_gamma  60.00000
_cell_volume       488.53058
_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 0.55921 0.23179 0.31208 1.00000
  Pm2 Pm 0.76821 0.10308 0.68792 1.00000
  Pm3 Pm 0.10308 0.44079 0.68792 1.00000
  Pm4 Pm 0.66621 0.66621 0.00138 1.00000
  Pm5 Pm 0.33379 0.33379 0.99862 1.00000
  Pm6 Pm 0.89692 0.55921 0.31208 1.00000
  Pm7 Pm 0.23179 0.89692 0.31208 1.00000
  Pm8 Pm 0.44079 0.76821 0.68792 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.39512 0.06762 0.79849 1.00000
  Sn2 Sn 0.93238 0.26123 0.20151 1.00000
  Sn3 Sn 0.26123 0.60488 0.20151 1.00000
  Sn4 Sn 0.73877 0.39512 0.79849 1.00000
  Sn5 Sn 0.06762 0.73877 0.79849 1.00000
  Sn6 Sn 0.60488 0.93238 0.20151 1.00000
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