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Pm5(SmEr)3

Alexandria ALEX

Alex-ID: agm005686234 · Space group: P-62m (#189)

Basic Information

Formula
Pm5(SmEr)3
Alex-ID
agm005686234
Elements
3
Sites
11
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
382.10
ų
Cell a
3.4561
Å
Cell b
11.2987
Å
Cell c
11.2987
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5(SmEr)3
Pm
5.00 · 45.5%
Sm
3.00 · 27.3%
Er
3.00 · 27.3%

Energy & Stability

Energy above hull
0.3285
eV/atom
Formation energy
0.3249
eV/atom
Corrected total energy
-48.0382
eV
Raw total energy
-48.0382
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.8697
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C5_64_spg189

Decomposition

Pm2SmEr6 PmSm2 Pm

Computed at

2023-06-23 01:33:44.026176

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: agm005686234).

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 agm005686234
data_agm005686234
_cell_length_a     3.45610
_cell_length_b     11.29871
_cell_length_c     11.29871
_cell_angle_alpha  120.00017
_cell_angle_beta   90.00117
_cell_angle_gamma  89.99946
_cell_volume       382.09665
_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 0.50000 0.66667 0.33333 1.00000
  Pm2 Pm 0.50000 0.33333 0.66667 1.00000
  Pm3 Pm 0.50000 0.33753 1.00000 1.00000
  Pm4 Pm 0.50000 0.66247 0.66247 1.00000
  Pm5 Pm 0.50000 1.00000 0.33753 1.00000
  Sm1 Sm 0.00000 0.59630 0.00000 1.00000
  Sm2 Sm 0.00000 0.00000 0.59630 1.00000
  Sm3 Sm 0.00000 0.40371 0.40371 1.00000
  Er1 Er 0.50000 0.84077 0.00000 1.00000
  Er2 Er 0.50000 0.15923 0.15923 1.00000
  Er3 Er 0.50000 0.00000 0.84077 1.00000
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