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Sm3Dy(ErBi3)2

Alexandria ALEX

Alex-ID: agm034654530 · Space group: C2/m (#12)

Basic Information

Formula
Sm3Dy(ErBi3)2
Alex-ID
agm034654530
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
388.67
ų
Cell a
7.8130
Å
Cell b
7.8130
Å
Cell c
7.7993
Å
α angle
80.40
°
β angle
99.60
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Dy(ErBi3)2
Sm
3.00 · 25.0%
Dy
1.00 · 8.3%
Er
2.00 · 16.7%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0043
eV/atom
Formation energy
-0.8742
eV/atom
Corrected total energy
-61.6763
eV
Raw total energy
-61.6763
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1530
eV
DOS at Fermi level
2.2202
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_594_spg8

Decomposition

DyEr3Bi4 Sm3DyBi4 SmBi

Computed at

2025-01-19 07:52:28

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: agm034654530).

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 agm034654530
data_agm034654530
_cell_length_a     7.81298
_cell_length_b     7.81298
_cell_length_c     7.79926
_cell_angle_alpha  80.39926
_cell_angle_beta   99.60074
_cell_angle_gamma  59.99543
_cell_volume       388.66865
_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
  Sm1 Sm 0.16612 0.16612 0.00000 1.00000
  Sm2 Sm 0.83388 0.83388 0.00000 1.00000
  Sm3 Sm 0.50000 0.50000 0.00000 1.00000
  Dy1 Dy 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.33314 0.33314 0.50000 1.00000
  Er2 Er 0.66686 0.66686 0.50000 1.00000
  Bi1 Bi 0.41567 0.91889 0.74322 1.00000
  Bi2 Bi 0.25377 0.74623 0.25742 1.00000
  Bi3 Bi 0.58433 0.08111 0.25678 1.00000
  Bi4 Bi 0.08111 0.58433 0.74322 1.00000
  Bi5 Bi 0.74623 0.25377 0.74258 1.00000
  Bi6 Bi 0.91889 0.41567 0.25678 1.00000
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