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Pr2SmEr8

Alexandria ALEX

Alex-ID: agm005993540 · Space group: C2/m (#12)

Basic Information

Formula
Pr2SmEr8
Alex-ID
agm005993540
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
358.03
ų
Cell a
6.5984
Å
Cell b
6.6598
Å
Cell c
8.9046
Å
α angle
99.20
°
β angle
111.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2SmEr8
Pr
2.00 · 18.2%
Sm
1.00 · 9.1%
Er
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1799
eV/atom
Formation energy
0.1761
eV/atom
Corrected total energy
-48.8572
eV
Raw total energy
-48.8572
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.8838
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_286_spg12

Decomposition

Pr2Er7 Pr2SmEr6 SmEr8

Computed at

2023-09-29 16:14:30

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: agm005993540).

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 agm005993540
data_agm005993540
_cell_length_a     6.59838
_cell_length_b     6.65976
_cell_length_c     8.90461
_cell_angle_alpha  99.20376
_cell_angle_beta   111.74479
_cell_angle_gamma  90.00150
_cell_volume       358.02756
_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 0.75476 0.69056 0.50951 1.00000
  Pr2 Pr 0.24524 0.30944 0.49049 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.82539 0.40288 0.17346 1.00000
  Er2 Er 0.65192 0.59712 0.82654 1.00000
  Er3 Er 0.79889 0.19845 0.59779 1.00000
  Er4 Er 0.20111 0.80155 0.40221 1.00000
  Er5 Er 0.34808 0.40288 0.17346 1.00000
  Er6 Er 0.17461 0.59712 0.82654 1.00000
  Er7 Er 0.58819 0.90577 0.17638 1.00000
  Er8 Er 0.41181 0.09423 0.82362 1.00000
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