Navigation

HEAS Data Platform · Materials Science Database

Pm2Sm4DyEr2

Alexandria ALEX

Alex-ID: agm004562004 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Sm4DyEr2
Alex-ID
agm004562004
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
295.88
ų
Cell a
5.0900
Å
Cell b
8.0525
Å
Cell c
8.0253
Å
α angle
107.56
°
β angle
90.00
°
γ angle
108.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Sm4DyEr2
Pm
2.00 · 22.2%
Sm
4.00 · 44.4%
Dy
1.00 · 11.1%
Er
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0260
eV/atom
Formation energy
0.0216
eV/atom
Corrected total energy
-41.9307
eV
Raw total energy
-41.9307
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.6435
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_212_spg12

Decomposition

PmSm3Dy4 Pm3Sm2Dy Pm2SmEr6 Sm

Computed at

2022-06-19 19:26:44.937296

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: agm004562004).

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 agm004562004
data_agm004562004
_cell_length_a     5.09002
_cell_length_b     8.05251
_cell_length_c     8.02528
_cell_angle_alpha  107.55660
_cell_angle_beta   90.00000
_cell_angle_gamma  108.42432
_cell_volume       295.88142
_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 0.88850 0.77699 0.33134 1.00000
  Pm2 Pm 0.11150 0.22301 0.66866 1.00000
  Sm1 Sm 0.77830 0.55661 0.66924 1.00000
  Sm2 Sm 0.22170 0.44339 0.33076 1.00000
  Sm3 Sm 0.55528 0.11057 0.33089 1.00000
  Sm4 Sm 0.44472 0.88943 0.66911 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.33313 0.66627 0.99985 1.00000
  Er2 Er 0.66687 0.33373 0.00015 1.00000
Get direct link