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Pm(Sm4Er)2

Alexandria ALEX

Alex-ID: agm005836588 · Space group: P-1 (#2)

Basic Information

Formula
Pm(Sm4Er)2
Alex-ID
agm005836588
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
364.87
ų
Cell a
11.4065
Å
Cell b
15.7148
Å
Cell c
15.7167
Å
α angle
22.94
°
β angle
160.59
°
γ angle
150.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(Sm4Er)2
Pm
1.00 · 9.1%
Sm
8.00 · 72.7%
Er
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0208
eV/atom
Formation energy
0.0187
eV/atom
Corrected total energy
-51.4592
eV
Raw total energy
-51.4592
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.0718
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_1207_spg2

Decomposition

Pm2SmEr6 PmSm2 Sm

Computed at

2023-09-29 22:50:17

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: agm005836588).

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 agm005836588
data_agm005836588
_cell_length_a     11.40647
_cell_length_b     15.71479
_cell_length_c     15.71669
_cell_angle_alpha  22.93729
_cell_angle_beta   160.58819
_cell_angle_gamma  150.50311
_cell_volume       364.87031
_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 0.00000 1.00000
  Sm1 Sm 0.54799 0.90974 0.27375 1.00000
  Sm2 Sm 0.18325 0.63595 0.09258 1.00000
  Sm3 Sm 0.63687 0.72703 0.81881 1.00000
  Sm4 Sm 0.36313 0.27297 0.18119 1.00000
  Sm5 Sm 0.81675 0.36405 0.90742 1.00000
  Sm6 Sm 0.45201 0.09026 0.72625 1.00000
  Sm7 Sm 0.27382 0.45304 0.63814 1.00000
  Sm8 Sm 0.72618 0.54696 0.36186 1.00000
  Er1 Er 0.08961 0.81850 0.54412 1.00000
  Er2 Er 0.91039 0.18150 0.45588 1.00000
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