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Pm8Sm2Er3

Alexandria ALEX

Alex-ID: agm005611331 · Space group: P-1 (#2)

Basic Information

Formula
Pm8Sm2Er3
Alex-ID
agm005611331
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
433.68
ų
Cell a
6.2637
Å
Cell b
6.2540
Å
Cell c
11.9815
Å
α angle
69.66
°
β angle
85.01
°
γ angle
80.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm8Sm2Er3
Pm
8.00 · 61.5%
Sm
2.00 · 15.4%
Er
3.00 · 23.1%

Energy & Stability

Energy above hull
0.0218
eV/atom
Formation energy
0.0189
eV/atom
Corrected total energy
-60.8947
eV
Raw total energy
-60.8947
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.4797
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_364_spg2

Decomposition

Pm2SmEr6 PmSm2 Pm

Computed at

2023-06-16 05:45:57.080910

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: agm005611331).

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 agm005611331
data_agm005611331
_cell_length_a     6.26368
_cell_length_b     6.25405
_cell_length_c     11.98145
_cell_angle_alpha  69.66266
_cell_angle_beta   85.01410
_cell_angle_gamma  80.36880
_cell_volume       433.68193
_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 0.07929 0.38833 0.15113 1.00000
  Pm2 Pm 0.92071 0.61167 0.84887 1.00000
  Pm3 Pm 0.15543 0.77275 0.30467 1.00000
  Pm4 Pm 0.84457 0.22725 0.69533 1.00000
  Pm5 Pm 0.38282 0.91962 0.77283 1.00000
  Pm6 Pm 0.30758 0.53608 0.61762 1.00000
  Pm7 Pm 0.69242 0.46392 0.38238 1.00000
  Pm8 Pm 0.61718 0.08038 0.22717 1.00000
  Sm1 Sm 0.76905 0.84578 0.53920 1.00000
  Sm2 Sm 0.23095 0.15422 0.46080 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.46088 0.30443 0.92490 1.00000
  Er3 Er 0.53912 0.69557 0.07510 1.00000
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