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Pm5DySn6

Alexandria ALEX

Alex-ID: agm003676476 · Space group: C2/m (#12)

Basic Information

Formula
Pm5DySn6
Alex-ID
agm003676476
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
354.38
ų
Cell a
9.3504
Å
Cell b
5.8400
Å
Cell c
7.7789
Å
α angle
67.95
°
β angle
80.59
°
γ angle
64.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5DySn6
Pm
5.00 · 41.7%
Dy
1.00 · 8.3%
Sn
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1307
eV/atom
Formation energy
-0.6439
eV/atom
Corrected total energy
-60.1005
eV
Raw total energy
-60.1005
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0465
eV
DOS at Fermi level
7.7535
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_69_spg12

Decomposition

DySn PmSn

Computed at

2022-04-10 03:56:08.125815

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: agm003676476).

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 agm003676476
data_agm003676476
_cell_length_a     9.35043
_cell_length_b     5.84005
_cell_length_c     7.77890
_cell_angle_alpha  67.95235
_cell_angle_beta   80.58701
_cell_angle_gamma  64.17054
_cell_volume       354.38386
_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 0.50000 0.16972 0.66057 1.00000
  Pm2 Pm 1.00000 0.33623 0.32754 1.00000
  Pm3 Pm 0.50000 0.50000 0.00000 1.00000
  Pm4 Pm 0.00000 0.66377 0.67246 1.00000
  Pm5 Pm 0.50000 0.83028 0.33943 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.75423 0.07676 0.32946 1.00000
  Sn2 Sn 0.24577 0.59377 0.32946 1.00000
  Sn3 Sn 0.25296 0.22908 1.00000 1.00000
  Sn4 Sn 0.74704 0.77092 0.00000 1.00000
  Sn5 Sn 0.75423 0.40623 0.67054 1.00000
  Sn6 Sn 0.24577 0.92324 0.67054 1.00000
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