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TbCe2SmBi4

Alexandria ALEX

Alex-ID: agm033234099 · Space group: Imma (#74)

Basic Information

Formula
TbCe2SmBi4
Alex-ID
agm033234099
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
537.53
ų
Cell a
9.1271
Å
Cell b
9.1271
Å
Cell c
9.1271
Å
α angle
120.04
°
β angle
119.99
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCe2SmBi4
Tb
2.00 · 12.5%
Ce
4.00 · 25.0%
Sm
2.00 · 12.5%
Bi
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0020
eV/atom
Formation energy
-0.8474
eV/atom
Corrected total energy
-87.0535
eV
Raw total energy
-87.0535
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
29.1998
Total magnetisation
3.3964
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

CeSmBi2 TbCeBi2

Computed at

2025-01-02 07:11:41

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: agm033234099).

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 agm033234099
data_agm033234099
_cell_length_a     9.12708
_cell_length_b     9.12708
_cell_length_c     9.12708
_cell_angle_alpha  120.03522
_cell_angle_beta   119.98724
_cell_angle_gamma  89.98055
_cell_volume       537.53440
_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 0.00000 0.00000 1.00000
  Tb2 Tb 0.50000 0.50000 0.50000 1.00000
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  Ce2 Ce 0.00000 0.50000 0.50000 1.00000
  Ce3 Ce 0.00000 0.50000 0.00000 1.00000
  Ce4 Ce 0.00000 0.00000 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.50000 0.00000 0.50000 1.00000
  Bi1 Bi 0.25193 0.25143 0.49950 1.00000
  Bi2 Bi 0.25193 0.75244 0.00050 1.00000
  Bi3 Bi 0.74807 0.24756 0.99950 1.00000
  Bi4 Bi 0.74807 0.74857 0.50050 1.00000
  Bi5 Bi 0.25350 0.24971 0.00378 1.00000
  Bi6 Bi 0.74593 0.24971 0.49622 1.00000
  Bi7 Bi 0.25407 0.75029 0.50378 1.00000
  Bi8 Bi 0.74650 0.75029 0.99622 1.00000
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