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Pm6NdSm2Dy3

Alexandria ALEX

Alex-ID: agm004656992 · Space group: C2/m (#12)

Basic Information

Formula
Pm6NdSm2Dy3
Alex-ID
agm004656992
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
403.07
ų
Cell a
6.2805
Å
Cell b
6.2805
Å
Cell c
11.9829
Å
α angle
95.01
°
β angle
95.01
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6NdSm2Dy3
Pm
6.00 · 50.0%
Nd
1.00 · 8.3%
Sm
2.00 · 16.7%
Dy
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0206
eV/atom
Formation energy
0.0153
eV/atom
Corrected total energy
-56.3506
eV
Raw total energy
-56.3506
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
16.0654
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_178_spg12

Decomposition

Pm3Sm2Dy Pm2Nd Pm3SmDy4 Pm

Computed at

2022-06-28 04:44:51.533325

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: agm004656992).

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 agm004656992
data_agm004656992
_cell_length_a     6.28047
_cell_length_b     6.28047
_cell_length_c     11.98287
_cell_angle_alpha  95.00776
_cell_angle_beta   95.00776
_cell_angle_gamma  119.99358
_cell_volume       403.07387
_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 0.91556 0.58189 0.74709 1.00000
  Pm2 Pm 0.75083 0.75083 0.25301 1.00000
  Pm3 Pm 0.08444 0.41811 0.25291 1.00000
  Pm4 Pm 0.58189 0.91556 0.74709 1.00000
  Pm5 Pm 0.24917 0.24917 0.74699 1.00000
  Pm6 Pm 0.41811 0.08444 0.25291 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.33344 0.66656 0.00000 1.00000
  Sm2 Sm 0.66656 0.33344 0.00000 1.00000
  Dy1 Dy 0.16681 0.83319 0.50000 1.00000
  Dy2 Dy 0.83319 0.16681 0.50000 1.00000
  Dy3 Dy 0.50000 0.50000 0.50000 1.00000
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