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PmSm2(DyEr)2

Alexandria ALEX

Alex-ID: agm022694909 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
PmSm2(DyEr)2
Alex-ID
agm022694909
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
225.29
ų
Cell a
6.1746
Å
Cell b
6.1746
Å
Cell c
7.9902
Å
α angle
82.50
°
β angle
97.50
°
γ angle
131.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmSm2(DyEr)2
Pm
1.00 · 14.3%
Sm
2.00 · 28.6%
Dy
2.00 · 28.6%
Er
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0262
eV/atom
Formation energy
0.0202
eV/atom
Corrected total energy
-32.3893
eV
Raw total energy
-32.3893
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5562
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_136_spg164

Decomposition

Sm3(DyEr2)2 PmSm3Dy4 Pm2SmEr6 Sm

Computed at

2025-05-07 20:14:56

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: agm022694909).

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 agm022694909
data_agm022694909
_cell_length_a     6.17458
_cell_length_b     6.17458
_cell_length_c     7.99024
_cell_angle_alpha  82.50100
_cell_angle_beta   97.49900
_cell_angle_gamma  131.64966
_cell_volume       225.28579
_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 0.00000 0.00000 0.50000 1.00000
  Sm1 Sm 0.85713 0.14287 0.07023 1.00000
  Sm2 Sm 0.14287 0.85713 0.92977 1.00000
  Dy1 Dy 0.42862 0.57138 0.78420 1.00000
  Dy2 Dy 0.57138 0.42862 0.21580 1.00000
  Er1 Er 0.28529 0.71471 0.35821 1.00000
  Er2 Er 0.71471 0.28529 0.64179 1.00000
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