Navigation

HEAS Data Platform · Materials Science Database

Pr3Sm7Er2

Alexandria ALEX

Alex-ID: agm024480937 · Space group: C2/m (#12)

Basic Information

Formula
Pr3Sm7Er2
Alex-ID
agm024480937
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
406.05
ų
Cell a
17.7041
Å
Cell b
17.7041
Å
Cell c
6.2712
Å
α angle
86.59
°
β angle
93.41
°
γ angle
168.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Sm7Er2
Pr
3.00 · 25.0%
Sm
7.00 · 58.3%
Er
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0207
eV/atom
Formation energy
0.0169
eV/atom
Corrected total energy
-56.3397
eV
Raw total energy
-56.3397
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
15.5422
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_103_spg10

Decomposition

Pr(SmEr3)2 PrSm4 Pr

Computed at

2025-04-01 18:23:24

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: agm024480937).

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 agm024480937
data_agm024480937
_cell_length_a     17.70407
_cell_length_b     17.70407
_cell_length_c     6.27118
_cell_angle_alpha  86.59431
_cell_angle_beta   93.40569
_cell_angle_gamma  168.05653
_cell_volume       406.04821
_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
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Pr2 Pr 0.16718 0.83282 0.88602 1.00000
  Pr3 Pr 0.83282 0.16718 0.11398 1.00000
  Sm1 Sm 0.24886 0.75114 0.25084 1.00000
  Sm2 Sm 0.75114 0.24886 0.74916 1.00000
  Sm3 Sm 0.58373 0.41627 0.69417 1.00000
  Sm4 Sm 0.00000 0.00000 0.50000 1.00000
  Sm5 Sm 0.41627 0.58373 0.30583 1.00000
  Sm6 Sm 0.91505 0.08495 0.80539 1.00000
  Sm7 Sm 0.08495 0.91505 0.19461 1.00000
  Er1 Er 0.66709 0.33291 0.38982 1.00000
  Er2 Er 0.33291 0.66709 0.61018 1.00000
Get direct link