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Tb2SmTmBi4

Alexandria ALEX

Alex-ID: agm035358937 · Space group: Imma (#74)

Basic Information

Formula
Tb2SmTmBi4
Alex-ID
agm035358937
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
514.01
ų
Cell a
8.9919
Å
Cell b
8.9919
Å
Cell c
8.9919
Å
α angle
120.02
°
β angle
120.01
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2SmTmBi4
Tb
4.00 · 25.0%
Sm
2.00 · 12.5%
Tm
2.00 · 12.5%
Bi
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0080
eV/atom
Formation energy
-0.8616
eV/atom
Corrected total energy
-81.7519
eV
Raw total energy
-81.7519
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
3.0069
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_760_spg74

Decomposition

TbTm3Bi4 Tb3TmBi4 TbSm3Bi4

Computed at

2025-02-28 19:58:46

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: agm035358937).

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 agm035358937
data_agm035358937
_cell_length_a     8.99190
_cell_length_b     8.99190
_cell_length_c     8.99190
_cell_angle_alpha  120.01658
_cell_angle_beta   120.00541
_cell_angle_gamma  89.98096
_cell_volume       514.00559
_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
  Tb1 Tb 0.50000 0.50000 0.00000 1.00000
  Tb2 Tb 0.00000 0.50000 0.50000 1.00000
  Tb3 Tb 0.50000 0.00000 0.00000 1.00000
  Tb4 Tb 0.50000 0.50000 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.50000 0.00000 0.50000 1.00000
  Tm1 Tm 0.00000 0.50000 0.00000 1.00000
  Tm2 Tm 0.00000 0.00000 0.50000 1.00000
  Bi1 Bi 0.75144 0.74852 0.49708 1.00000
  Bi2 Bi 0.75144 0.25436 0.00292 1.00000
  Bi3 Bi 0.24856 0.74564 0.99708 1.00000
  Bi4 Bi 0.24856 0.25148 0.50292 1.00000
  Bi5 Bi 0.24854 0.25148 0.99706 1.00000
  Bi6 Bi 0.75442 0.25148 0.50294 1.00000
  Bi7 Bi 0.24558 0.74852 0.49706 1.00000
  Bi8 Bi 0.75146 0.74852 0.00294 1.00000
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