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TbCe2TmBi4

Alexandria ALEX

Alex-ID: agm017334867 · Space group: I4/mmm (#139)

Basic Information

Formula
TbCe2TmBi4
Alex-ID
agm017334867
Elements
4
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
263.54
ų
Cell a
7.8465
Å
Cell b
7.8465
Å
Cell c
7.8465
Å
α angle
131.74
°
β angle
131.74
°
γ angle
70.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCe2TmBi4
Tb
1.00 · 12.5%
Ce
2.00 · 25.0%
Tm
1.00 · 12.5%
Bi
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0179
eV/atom
Formation energy
-0.7944
eV/atom
Corrected total energy
-42.8510
eV
Raw total energy
-42.8510
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
15.2739
Total magnetisation
1.6876
μB

Additional Information

Prototype ID

ABC2D4_41_spg42

Decomposition

TbTm3Bi4 CeBi TbCeBi2

Computed at

2025-06-30 21:17:58

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: agm017334867).

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 agm017334867
data_agm017334867
_cell_length_a     7.84654
_cell_length_b     7.84654
_cell_length_c     7.84654
_cell_angle_alpha  131.73533
_cell_angle_beta   131.73533
_cell_angle_gamma  70.64736
_cell_volume       263.54187
_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
  Ce1 Ce 0.25000 0.75000 0.50000 1.00000
  Ce2 Ce 0.75000 0.25000 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.00000 0.50000 0.50000 1.00000
  Bi2 Bi 0.50000 0.00000 0.50000 1.00000
  Bi3 Bi 0.75180 0.75180 0.00000 1.00000
  Bi4 Bi 0.24820 0.24820 0.00000 1.00000
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