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Pm4Sm2Dy2Er

Alexandria ALEX

Alex-ID: agm004562001 · Space group: C2/m (#12)

Basic Information

Formula
Pm4Sm2Dy2Er
Alex-ID
agm004562001
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
298.11
ų
Cell a
5.1037
Å
Cell b
8.0728
Å
Cell c
8.0442
Å
α angle
107.57
°
β angle
90.00
°
γ angle
108.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Sm2Dy2Er
Pm
4.00 · 44.4%
Sm
2.00 · 22.2%
Dy
2.00 · 22.2%
Er
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0257
eV/atom
Formation energy
0.0197
eV/atom
Corrected total energy
-42.0424
eV
Raw total energy
-42.0424
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.7064
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

AB2C2D4_212_spg12

Decomposition

Pm3Dy2Er Pm3Sm2Dy Pm2SmEr6 Pm3SmDy4

Computed at

2022-06-19 19:37:49.878210

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: agm004562001).

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 agm004562001
data_agm004562001
_cell_length_a     5.10370
_cell_length_b     8.07283
_cell_length_c     8.04424
_cell_angle_alpha  107.56548
_cell_angle_beta   90.00000
_cell_angle_gamma  108.42742
_cell_volume       298.10514
_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 0.77807 0.55613 0.66880 1.00000
  Pm2 Pm 0.22193 0.44387 0.33120 1.00000
  Pm3 Pm 0.55496 0.10992 0.33098 1.00000
  Pm4 Pm 0.44504 0.89008 0.66902 1.00000
  Sm1 Sm 0.88851 0.77702 0.33053 1.00000
  Sm2 Sm 0.11149 0.22298 0.66947 1.00000
  Dy1 Dy 0.33354 0.66707 0.00001 1.00000
  Dy2 Dy 0.66646 0.33293 0.99999 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
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