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Pm2SmDy4

Alexandria ALEX

Alex-ID: agm003441900 · Space group: C2/m (#12)

Basic Information

Formula
Pm2SmDy4
Alex-ID
agm003441900
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
233.78
ų
Cell a
9.3195
Å
Cell b
7.9152
Å
Cell c
6.5576
Å
α angle
120.75
°
β angle
135.28
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2SmDy4
Pm
2.00 · 28.6%
Sm
1.00 · 14.3%
Dy
4.00 · 57.1%

Energy & Stability

Energy above hull
0.2129
eV/atom
Formation energy
0.2064
eV/atom
Corrected total energy
-31.1946
eV
Raw total energy
-31.1946
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8384
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_115_spg139

Decomposition

PmSm3Dy4 SmDy5 Pm3SmDy4

Computed at

2022-03-01 00:42:41.173442

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: agm003441900).

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 agm003441900
data_agm003441900
_cell_length_a     9.31949
_cell_length_b     7.91523
_cell_length_c     6.55764
_cell_angle_alpha  120.75146
_cell_angle_beta   135.27971
_cell_angle_gamma  90.00852
_cell_volume       233.78081
_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 0.77740 0.23010 0.55502 1.00000
  Pm2 Pm 0.22264 0.76992 0.44504 1.00000
  Sm1 Sm 0.99983 0.99981 0.99964 1.00000
  Dy1 Dy 0.68664 0.28383 0.99642 1.00000
  Dy2 Dy 0.31352 0.71626 0.00383 1.00000
  Dy3 Dy 0.30995 0.28405 0.99621 1.00000
  Dy4 Dy 0.69003 0.71603 0.00385 1.00000
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