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Pm2Sm2DyEr4

Alexandria ALEX

Alex-ID: agm033832626 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Sm2DyEr4
Alex-ID
agm033832626
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
289.75
ų
Cell a
9.5184
Å
Cell b
9.5184
Å
Cell c
9.5697
Å
α angle
64.76
°
β angle
115.24
°
γ angle
158.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Sm2DyEr4
Pm
2.00 · 22.2%
Sm
2.00 · 22.2%
Dy
1.00 · 11.1%
Er
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0068
eV/atom
Formation energy
0.0004
eV/atom
Corrected total energy
-41.7997
eV
Raw total energy
-41.7997
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0975
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2D4_193_spg12

Decomposition

PmSm3Dy4 Pm3Sm2Dy Pm2SmEr6 Sm

Computed at

2025-03-23 06:33:50

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: agm033832626).

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 agm033832626
data_agm033832626
_cell_length_a     9.51839
_cell_length_b     9.51839
_cell_length_c     9.56974
_cell_angle_alpha  64.75704
_cell_angle_beta   115.24296
_cell_angle_gamma  158.22220
_cell_volume       289.75375
_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 0.85253 0.14747 0.83625 1.00000
  Pm2 Pm 0.14747 0.85253 0.16375 1.00000
  Sm1 Sm 0.33449 0.66551 0.49819 1.00000
  Sm2 Sm 0.66551 0.33449 0.50181 1.00000
  Dy1 Dy 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.81524 0.18476 0.16480 1.00000
  Er2 Er 0.18476 0.81524 0.83520 1.00000
  Er3 Er 0.51910 0.48090 0.83159 1.00000
  Er4 Er 0.48090 0.51910 0.16841 1.00000
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