Navigation

HEAS Data Platform · Materials Science Database

Pm4Sm2Er5

Alexandria ALEX

Alex-ID: agm005649469 · Space group: C2/m (#12)

Basic Information

Formula
Pm4Sm2Er5
Alex-ID
agm005649469
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
356.70
ų
Cell a
3.5792
Å
Cell b
9.4675
Å
Cell c
12.9161
Å
α angle
111.51
°
β angle
114.64
°
γ angle
67.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Sm2Er5
Pm
4.00 · 36.4%
Sm
2.00 · 18.2%
Er
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0246
eV/atom
Formation energy
0.0194
eV/atom
Corrected total energy
-51.0506
eV
Raw total energy
-51.0506
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.6061
Total magnetisation
-0.0024
μB

Additional Information

Prototype ID

A2B4C5_541_spg12

Decomposition

Pm2SmEr6 PmSm2 Pm

Computed at

2023-06-22 11:28:24.546515

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: agm005649469).

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 agm005649469
data_agm005649469
_cell_length_a     3.57917
_cell_length_b     9.46748
_cell_length_c     12.91606
_cell_angle_alpha  111.51142
_cell_angle_beta   114.64025
_cell_angle_gamma  67.76439
_cell_volume       356.70141
_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 0.59186 0.45432 0.36423 1.00000
  Pm2 Pm 0.77525 0.36063 0.09071 1.00000
  Pm3 Pm 0.40814 0.54568 0.63577 1.00000
  Pm4 Pm 0.22475 0.63937 0.90929 1.00000
  Sm1 Sm 0.95547 0.26718 0.81525 1.00000
  Sm2 Sm 0.04453 0.73282 0.18475 1.00000
  Er1 Er 0.31954 0.09075 0.27376 1.00000
  Er2 Er 0.68046 0.90925 0.72624 1.00000
  Er3 Er 0.86273 0.82253 0.45668 1.00000
  Er4 Er 0.50000 0.00000 0.00000 1.00000
  Er5 Er 0.13727 0.17747 0.54332 1.00000
Get direct link