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PmSm4Dy5

Alexandria ALEX

Alex-ID: agm006027673 · Space group: C2/m (#12)

Basic Information

Formula
PmSm4Dy5
Alex-ID
agm006027673
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
340.93
ų
Cell a
3.5488
Å
Cell b
11.1332
Å
Cell c
8.8101
Å
α angle
90.12
°
β angle
101.63
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmSm4Dy5
Pm
1.00 · 10.0%
Sm
4.00 · 40.0%
Dy
5.00 · 50.0%

Energy & Stability

Energy above hull
0.1948
eV/atom
Formation energy
0.1898
eV/atom
Corrected total energy
-44.7651
eV
Raw total energy
-44.7651
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
13.8952
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB4C5_439_spg12

Decomposition

Sm3Dy5 PmSm3Dy4 Sm

Computed at

2023-10-17 20:29:04

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: agm006027673).

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 agm006027673
data_agm006027673
_cell_length_a     3.54877
_cell_length_b     11.13322
_cell_length_c     8.81008
_cell_angle_alpha  90.11746
_cell_angle_beta   101.63373
_cell_angle_gamma  90.02598
_cell_volume       340.92784
_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 0.00000 0.00000 1.00000
  Sm1 Sm 0.65371 0.24985 0.30822 1.00000
  Sm2 Sm 0.97016 0.25160 0.94110 1.00000
  Sm3 Sm 0.34629 0.75015 0.69178 1.00000
  Sm4 Sm 0.02984 0.74840 0.05890 1.00000
  Dy1 Dy 0.17321 0.55040 0.34678 1.00000
  Dy2 Dy 0.17371 0.94632 0.34882 1.00000
  Dy3 Dy 0.82629 0.05368 0.65118 1.00000
  Dy4 Dy 0.50000 0.50000 0.00000 1.00000
  Dy5 Dy 0.82679 0.44960 0.65322 1.00000
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