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PrSm3(ErBi3)2

Alexandria ALEX

Alex-ID: agm035891972 · Space group: C2/m (#12)

Basic Information

Formula
PrSm3(ErBi3)2
Alex-ID
agm035891972
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
396.01
ų
Cell a
10.1358
Å
Cell b
10.1358
Å
Cell c
9.0738
Å
α angle
77.06
°
β angle
102.94
°
γ angle
154.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSm3(ErBi3)2
Pr
1.00 · 8.3%
Sm
3.00 · 25.0%
Er
2.00 · 16.7%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0074
eV/atom
Formation energy
-0.8868
eV/atom
Corrected total energy
-62.0080
eV
Raw total energy
-62.0080
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
1.6828
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

SmEr2Bi3 Pr3SmBi4 PrSm3Bi4

Computed at

2025-02-22 02:40:55

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: agm035891972).

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 agm035891972
data_agm035891972
_cell_length_a     10.13584
_cell_length_b     10.13584
_cell_length_c     9.07382
_cell_angle_alpha  77.05930
_cell_angle_beta   102.94070
_cell_angle_gamma  154.11950
_cell_volume       396.01470
_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
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Sm2 Sm 0.83502 0.16498 0.16805 1.00000
  Sm3 Sm 0.16498 0.83502 0.83195 1.00000
  Er1 Er 0.83232 0.16768 0.66630 1.00000
  Er2 Er 0.16768 0.83232 0.33370 1.00000
  Bi1 Bi 0.33127 0.66873 0.91074 1.00000
  Bi2 Bi 0.66821 0.33179 0.57862 1.00000
  Bi3 Bi 0.66873 0.33127 0.08926 1.00000
  Bi4 Bi 0.00282 0.99718 0.25514 1.00000
  Bi5 Bi 0.99718 0.00282 0.74486 1.00000
  Bi6 Bi 0.33179 0.66821 0.42138 1.00000
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