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Pm2Sm3Er2

Alexandria ALEX

Alex-ID: agm024196271 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Sm3Er2
Alex-ID
agm024196271
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
230.57
ų
Cell a
6.2206
Å
Cell b
6.2206
Å
Cell c
8.0541
Å
α angle
82.60
°
β angle
97.40
°
γ angle
131.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Sm3Er2
Pm
2.00 · 28.6%
Sm
3.00 · 42.9%
Er
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0226
eV/atom
Formation energy
0.0184
eV/atom
Corrected total energy
-32.6687
eV
Raw total energy
-32.6687
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8917
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B2C3_101_spg12

Decomposition

Pm2SmEr6 PmSm2

Computed at

2025-05-07 20:04:39

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: agm024196271).

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 agm024196271
data_agm024196271
_cell_length_a     6.22059
_cell_length_b     6.22059
_cell_length_c     8.05410
_cell_angle_alpha  82.59771
_cell_angle_beta   97.40229
_cell_angle_gamma  131.64310
_cell_volume       230.56847
_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 0.28576 0.71424 0.35733 1.00000
  Pm2 Pm 0.71424 0.28576 0.64267 1.00000
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  Sm2 Sm 0.85755 0.14245 0.07207 1.00000
  Sm3 Sm 0.14245 0.85755 0.92793 1.00000
  Er1 Er 0.42840 0.57160 0.78788 1.00000
  Er2 Er 0.57160 0.42840 0.21212 1.00000
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