Navigation

HEAS Data Platform · Materials Science Database

Pr2Sm4Er7

Alexandria ALEX

Alex-ID: agm005641304 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Sm4Er7
Alex-ID
agm005641304
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
425.44
ų
Cell a
6.4747
Å
Cell b
6.3866
Å
Cell c
11.9924
Å
α angle
92.82
°
β angle
84.42
°
γ angle
120.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Sm4Er7
Pr
2.00 · 15.4%
Sm
4.00 · 30.8%
Er
7.00 · 53.8%

Energy & Stability

Energy above hull
0.1644
eV/atom
Formation energy
0.1597
eV/atom
Corrected total energy
-58.3254
eV
Raw total energy
-58.3254
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.0194
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C7_91_spg2

Decomposition

Pr(SmEr3)2 PrSm4 Pr

Computed at

2023-06-15 11:50:40.765026

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: agm005641304).

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 agm005641304
data_agm005641304
_cell_length_a     6.47470
_cell_length_b     6.38659
_cell_length_c     11.99242
_cell_angle_alpha  92.82433
_cell_angle_beta   84.42088
_cell_angle_gamma  120.45767
_cell_volume       425.44410
_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 0.65795 0.31591 1.00000 1.00000
  Pr2 Pr 0.34205 0.68409 0.00000 1.00000
  Sm1 Sm 0.16258 0.99999 0.58317 1.00000
  Sm2 Sm 0.83742 0.00001 0.41683 1.00000
  Sm3 Sm 0.71448 0.42896 0.50000 1.00000
  Sm4 Sm 0.28552 0.57104 0.50000 1.00000
  Er1 Er 0.03670 0.62557 0.77527 1.00000
  Er2 Er 0.96330 0.37443 0.22473 1.00000
  Er3 Er 0.00000 0.00000 0.00000 1.00000
  Er4 Er 0.67006 0.00000 0.72683 1.00000
  Er5 Er 0.32994 1.00000 0.27317 1.00000
  Er6 Er 0.58887 0.62557 0.22473 1.00000
  Er7 Er 0.41113 0.37443 0.77527 1.00000
Get direct link