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Pm5(Sm6Er)2

Alexandria ALEX

Alex-ID: agm005650086 · Space group: C2/m (#12)

Basic Information

Formula
Pm5(Sm6Er)2
Alex-ID
agm005650086
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
655.31
ų
Cell a
7.1306
Å
Cell b
8.7585
Å
Cell c
11.7283
Å
α angle
109.11
°
β angle
107.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5(Sm6Er)2
Pm
5.00 · 26.3%
Sm
12.00 · 63.2%
Er
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1426
eV/atom
Formation energy
0.1401
eV/atom
Corrected total energy
-86.9000
eV
Raw total energy
-86.9000
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.7771
Total magnetisation
-0.0014
μB

Additional Information

Prototype ID

A2B5C12_201_spg12

Decomposition

Pm2SmEr6 PmSm2 Sm

Computed at

2023-06-26 04:12:26.563548

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: agm005650086).

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 agm005650086
data_agm005650086
_cell_length_a     7.13061
_cell_length_b     8.75845
_cell_length_c     11.72830
_cell_angle_alpha  109.11049
_cell_angle_beta   107.69741
_cell_angle_gamma  89.99973
_cell_volume       655.30613
_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 0.75108 0.50917 0.50216 1.00000
  Pm2 Pm 0.64934 0.09474 0.29868 1.00000
  Pm3 Pm 0.00000 0.50000 0.00000 1.00000
  Pm4 Pm 0.35066 0.90526 0.70132 1.00000
  Pm5 Pm 0.24892 0.49083 0.49784 1.00000
  Sm1 Sm 0.85641 0.93587 0.71281 1.00000
  Sm2 Sm 0.45408 0.79401 0.40175 1.00000
  Sm3 Sm 0.94767 0.79401 0.40175 1.00000
  Sm4 Sm 0.36264 0.38399 0.21158 1.00000
  Sm5 Sm 0.84894 0.38399 0.21158 1.00000
  Sm6 Sm 0.54824 0.69438 0.09648 1.00000
  Sm7 Sm 0.45176 0.30562 0.90352 1.00000
  Sm8 Sm 0.63736 0.61601 0.78842 1.00000
  Sm9 Sm 0.15106 0.61601 0.78842 1.00000
  Sm10 Sm 0.54592 0.20599 0.59825 1.00000
  Sm11 Sm 0.05233 0.20599 0.59825 1.00000
  Sm12 Sm 0.14359 0.06413 0.28719 1.00000
  Er1 Er 0.74337 1.00000 1.00000 1.00000
  Er2 Er 0.25663 0.00000 0.00000 1.00000
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