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Pm(Dy4Sn3)2

Alexandria ALEX

Alex-ID: agm003697488 · Space group: R-3 (#148)

Basic Information

Formula
Pm(Dy4Sn3)2
Alex-ID
agm003697488
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
461.49
ų
Cell a
9.0595
Å
Cell b
9.0595
Å
Cell c
8.3374
Å
α angle
57.09
°
β angle
57.09
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(Dy4Sn3)2
Pm
1.00 · 6.7%
Dy
8.00 · 53.3%
Sn
6.00 · 40.0%

Energy & Stability

Energy above hull
0.2013
eV/atom
Formation energy
-0.5414
eV/atom
Corrected total energy
-73.7179
eV
Raw total energy
-73.7179
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8700
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_64_spg148

Decomposition

Dy5Sn3 Pm2Dy3Sn4 Dy5Sn4

Computed at

2022-04-13 14:43:39.255197

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: agm003697488).

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 agm003697488
data_agm003697488
_cell_length_a     9.05950
_cell_length_b     9.05950
_cell_length_c     8.33745
_cell_angle_alpha  57.09133
_cell_angle_beta   57.09133
_cell_angle_gamma  60.00000
_cell_volume       461.49065
_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
  Dy1 Dy 0.56314 0.22514 0.31836 1.00000
  Dy2 Dy 0.77486 0.10664 0.68164 1.00000
  Dy3 Dy 0.10664 0.43686 0.68164 1.00000
  Dy4 Dy 0.66693 0.66693 0.99920 1.00000
  Dy5 Dy 0.33307 0.33307 0.00080 1.00000
  Dy6 Dy 0.89336 0.56314 0.31836 1.00000
  Dy7 Dy 0.22514 0.89336 0.31836 1.00000
  Dy8 Dy 0.43686 0.77486 0.68164 1.00000
  Sn1 Sn 0.40505 0.06747 0.79712 1.00000
  Sn2 Sn 0.93253 0.26964 0.20288 1.00000
  Sn3 Sn 0.26964 0.59495 0.20288 1.00000
  Sn4 Sn 0.73036 0.40505 0.79712 1.00000
  Sn5 Sn 0.06747 0.73036 0.79712 1.00000
  Sn6 Sn 0.59495 0.93253 0.20288 1.00000
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