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Pr2Sm12Er

Alexandria ALEX

Alex-ID: agm005803151 · Space group: Cmme (#67)

Alexandria Database API

Basic Information

Formula
Pr2Sm12Er
Alex-ID
agm005803151
Elements
3
Sites
30
Space group
Cmme (#67)
Crystal system
orthorhombic
Volume
1,038.34
ų
Cell a
6.8063
Å
Cell b
6.8063
Å
Cell c
24.9949
Å
α angle
90.00
°
β angle
90.00
°
γ angle
116.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Sm12Er
Pr
4.00 · 13.3%
Sm
24.00 · 80.0%
Er
2.00 · 6.7%

Energy & Stability

Energy above hull
0.1619
eV/atom
Formation energy
0.1588
eV/atom
Corrected total energy
-136.8635
eV
Raw total energy
-136.8634
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0100
eV
DOS at Fermi level
43.8644
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C12_71_spg67

Decomposition

SmEr2 PrSm4 Sm

Computed at

2023-07-17 22:48:28.783213

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: agm005803151).

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 agm005803151
data_agm005803151
_cell_length_a     6.80633
_cell_length_b     6.80633
_cell_length_c     24.99495
_cell_angle_alpha  89.99999
_cell_angle_beta   89.99999
_cell_angle_gamma  116.26845
_cell_volume       1038.34039
_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 0.00000 0.26541 1.00000
  Pr2 Pr 0.00000 0.50000 0.27303 1.00000
  Pr3 Pr 1.00000 0.50000 0.73459 1.00000
  Pr4 Pr 0.50000 1.00000 0.72697 1.00000
  Sm1 Sm 0.50000 0.50000 0.80159 1.00000
  Sm2 Sm 0.00000 0.00000 0.80159 1.00000
  Sm3 Sm 0.75097 0.74903 0.92480 1.00000
  Sm4 Sm 0.25147 0.75147 0.87416 1.00000
  Sm5 Sm 1.00000 1.00000 0.32690 1.00000
  Sm6 Sm 0.24853 0.74853 0.12584 1.00000
  Sm7 Sm 0.76967 0.26967 0.58240 1.00000
  Sm8 Sm 0.50000 0.50000 0.32690 1.00000
  Sm9 Sm 0.24903 0.25097 0.92480 1.00000
  Sm10 Sm 0.74903 0.75097 0.07520 1.00000
  Sm11 Sm 0.27398 0.22602 0.55968 1.00000
  Sm12 Sm 0.73033 0.23033 0.41760 1.00000
  Sm13 Sm 0.00000 0.00000 0.67310 1.00000
  Sm14 Sm 0.22602 0.27398 0.44032 1.00000
  Sm15 Sm 0.25097 0.24903 0.07520 1.00000
  Sm16 Sm 0.77398 0.72602 0.44032 1.00000
  Sm17 Sm 0.72602 0.77398 0.55968 1.00000
  Sm18 Sm 1.00000 1.00000 0.19841 1.00000
  Sm19 Sm 0.23033 0.73033 0.58240 1.00000
  Sm20 Sm 0.50000 0.50000 0.67310 1.00000
  Sm21 Sm 0.74853 0.24853 0.87416 1.00000
  Sm22 Sm 0.50000 0.50000 0.19841 1.00000
  Sm23 Sm 0.26967 0.76967 0.41760 1.00000
  Sm24 Sm 0.75147 0.25147 0.12584 1.00000
  Er1 Er 0.50000 0.00000 0.99979 1.00000
  Er2 Er 1.00000 0.50000 0.00021 1.00000
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