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Sm2DyHoBi4

Alexandria ALEX

Alex-ID: agm040604308 · Space group: Imma (#74)

Basic Information

Formula
Sm2DyHoBi4
Alex-ID
agm040604308
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
520.43
ų
Cell a
9.0285
Å
Cell b
9.0285
Å
Cell c
9.0285
Å
α angle
120.02
°
β angle
119.97
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2DyHoBi4
Sm
4.00 · 25.0%
Dy
2.00 · 12.5%
Ho
2.00 · 12.5%
Bi
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0056
eV/atom
Formation energy
-0.8835
eV/atom
Corrected total energy
-82.4427
eV
Raw total energy
-82.4427
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9552
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

DyHo3Bi4 Sm3DyBi4

Computed at

2025-02-06 15:03:36

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: agm040604308).

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 agm040604308
data_agm040604308
_cell_length_a     9.02852
_cell_length_b     9.02852
_cell_length_c     9.02852
_cell_angle_alpha  120.02397
_cell_angle_beta   119.96736
_cell_angle_gamma  90.00751
_cell_volume       520.43069
_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 0.00000 0.50000 0.50000 1.00000
  Sm2 Sm 0.50000 0.50000 0.00000 1.00000
  Sm3 Sm 0.50000 0.00000 0.00000 1.00000
  Sm4 Sm 0.50000 0.50000 0.50000 1.00000
  Dy1 Dy 0.50000 0.00000 0.50000 1.00000
  Dy2 Dy 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.00000 0.50000 0.00000 1.00000
  Ho2 Ho 0.00000 0.00000 0.50000 1.00000
  Bi1 Bi 0.24778 0.24412 0.49634 1.00000
  Bi2 Bi 0.24778 0.75144 0.00366 1.00000
  Bi3 Bi 0.75222 0.24856 0.99634 1.00000
  Bi4 Bi 0.75222 0.75588 0.50366 1.00000
  Bi5 Bi 0.24739 0.75186 0.49553 1.00000
  Bi6 Bi 0.75633 0.75186 0.00447 1.00000
  Bi7 Bi 0.24367 0.24814 0.99553 1.00000
  Bi8 Bi 0.75261 0.24814 0.50447 1.00000
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