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Pm2Sm7Er2

Alexandria ALEX

Alex-ID: agm005568581 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Sm7Er2
Alex-ID
agm005568581
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
372.46
ų
Cell a
8.7581
Å
Cell b
6.1317
Å
Cell c
8.7581
Å
α angle
63.16
°
β angle
96.98
°
γ angle
116.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Sm7Er2
Pm
2.00 · 18.2%
Sm
7.00 · 63.6%
Er
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1536
eV/atom
Formation energy
0.1509
eV/atom
Corrected total energy
-50.0315
eV
Raw total energy
-50.0315
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.8076
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_242_spg12

Decomposition

Pm2SmEr6 PmSm2 Sm

Computed at

2023-06-05 00:22:39.025792

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: agm005568581).

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 agm005568581
data_agm005568581
_cell_length_a     8.75806
_cell_length_b     6.13173
_cell_length_c     8.75806
_cell_angle_alpha  63.16255
_cell_angle_beta   96.98244
_cell_angle_gamma  116.83746
_cell_volume       372.46150
_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 0.78623 0.50000 0.78623 1.00000
  Pm2 Pm 0.21377 0.50000 0.21377 1.00000
  Sm1 Sm 0.41228 0.17691 0.05939 1.00000
  Sm2 Sm 0.05939 0.82309 0.41227 1.00000
  Sm3 Sm 0.58772 0.82309 0.94061 1.00000
  Sm4 Sm 0.94061 0.17691 0.58773 1.00000
  Sm5 Sm 0.58624 0.36637 0.41376 1.00000
  Sm6 Sm 0.00000 0.00000 0.00000 1.00000
  Sm7 Sm 0.41376 0.63363 0.58624 1.00000
  Er1 Er 0.23329 0.88523 0.76671 1.00000
  Er2 Er 0.76671 0.11477 0.23329 1.00000
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