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Sm2DyTmBi4

Alexandria ALEX

Alex-ID: agm044342564 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
Sm2DyTmBi4
Alex-ID
agm044342564
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
518.16
ų
Cell a
9.0157
Å
Cell b
9.0157
Å
Cell c
9.0157
Å
α angle
120.02
°
β angle
119.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2DyTmBi4
Sm
4.00 · 25.0%
Dy
2.00 · 12.5%
Tm
2.00 · 12.5%
Bi
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0060
eV/atom
Formation energy
-0.8692
eV/atom
Corrected total energy
-81.9987
eV
Raw total energy
-81.9987
eV

Electronic Structure

Indirect band gap
0.0005
eV
Direct band gap
0.0013
eV
DOS at Fermi level
3.0347
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

DyTm3Bi4 Sm3DyBi4

Computed at

2025-02-13 09:06:28

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: agm044342564).

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 agm044342564
data_agm044342564
_cell_length_a     9.01566
_cell_length_b     9.01566
_cell_length_c     9.01566
_cell_angle_alpha  120.02084
_cell_angle_beta   119.98297
_cell_angle_gamma  89.99671
_cell_volume       518.16118
_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
  Tm1 Tm 0.00000 0.50000 0.00000 1.00000
  Tm2 Tm 0.00000 0.00000 0.50000 1.00000
  Bi1 Bi 0.24705 0.24336 0.49631 1.00000
  Bi2 Bi 0.24705 0.75074 0.00369 1.00000
  Bi3 Bi 0.75295 0.24926 0.99631 1.00000
  Bi4 Bi 0.75295 0.75664 0.50369 1.00000
  Bi5 Bi 0.24592 0.75186 0.49406 1.00000
  Bi6 Bi 0.75780 0.75186 0.00594 1.00000
  Bi7 Bi 0.24220 0.24814 0.99406 1.00000
  Bi8 Bi 0.75408 0.24814 0.50594 1.00000
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