Navigation

HEAS Data Platform · Materials Science Database

Pm12Sm2Er5

Alexandria ALEX

Alex-ID: agm005673331 · Space group: C2/m (#12)

Basic Information

Formula
Pm12Sm2Er5
Alex-ID
agm005673331
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
643.17
ų
Cell a
9.4558
Å
Cell b
9.4072
Å
Cell c
8.3636
Å
α angle
89.74
°
β angle
90.00
°
γ angle
120.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm12Sm2Er5
Pm
12.00 · 63.2%
Sm
2.00 · 10.5%
Er
5.00 · 26.3%

Energy & Stability

Energy above hull
0.1361
eV/atom
Formation energy
0.1330
eV/atom
Corrected total energy
-86.7411
eV
Raw total energy
-86.7411
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.1400
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B5C12_38_spg12

Decomposition

Pm2SmEr6 PmSm2 Pm

Computed at

2023-06-27 18:39:42.242930

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: agm005673331).

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 agm005673331
data_agm005673331
_cell_length_a     9.45580
_cell_length_b     9.40721
_cell_length_c     8.36359
_cell_angle_alpha  89.74013
_cell_angle_beta   90.00000
_cell_angle_gamma  120.17099
_cell_volume       643.16934
_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 0.83719 0.67438 0.12915 1.00000
  Pm2 Pm 0.02888 0.63122 0.78011 1.00000
  Pm3 Pm 0.60234 0.63122 0.78011 1.00000
  Pm4 Pm 0.17066 0.78368 0.38083 1.00000
  Pm5 Pm 0.61302 0.78368 0.38083 1.00000
  Pm6 Pm 0.44943 0.89886 0.71112 1.00000
  Pm7 Pm 0.55057 0.10114 0.28888 1.00000
  Pm8 Pm 0.82934 0.21632 0.61917 1.00000
  Pm9 Pm 0.38698 0.21632 0.61917 1.00000
  Pm10 Pm 0.97112 0.36878 0.21989 1.00000
  Pm11 Pm 0.39766 0.36878 0.21989 1.00000
  Pm12 Pm 0.16281 0.32562 0.87085 1.00000
  Sm1 Sm 0.78216 0.00000 0.00000 1.00000
  Sm2 Sm 0.21784 1.00000 1.00000 1.00000
  Er1 Er 0.24973 0.49945 0.53220 1.00000
  Er2 Er 0.35357 0.70715 0.06340 1.00000
  Er3 Er 0.00000 0.00000 0.50000 1.00000
  Er4 Er 0.64643 0.29285 0.93660 1.00000
  Er5 Er 0.75027 0.50055 0.46780 1.00000
Get direct link