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TbCe(TmBi2)2

Alexandria ALEX

Alex-ID: agm012824079 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
TbCe(TmBi2)2
Alex-ID
agm012824079
Elements
4
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
256.31
ų
Cell a
7.7765
Å
Cell b
7.7765
Å
Cell c
7.7765
Å
α angle
131.77
°
β angle
131.77
°
γ angle
70.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCe(TmBi2)2
Tb
1.00 · 12.5%
Ce
1.00 · 12.5%
Tm
2.00 · 25.0%
Bi
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0139
eV/atom
Formation energy
-0.7970
eV/atom
Corrected total energy
-41.4089
eV
Raw total energy
-41.4089
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
7.6845
Total magnetisation
0.7569
μB

Additional Information

Prototype ID

ABC2D4_37_spg42

Decomposition

TbTm3Bi4 CeBi TbCeBi2

Computed at

2025-06-30 21:51:25

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: agm012824079).

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 agm012824079
data_agm012824079
_cell_length_a     7.77653
_cell_length_b     7.77653
_cell_length_c     7.77653
_cell_angle_alpha  131.76807
_cell_angle_beta   131.76807
_cell_angle_gamma  70.59558
_cell_volume       256.30552
_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 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.75000 0.25000 0.50000 1.00000
  Tm2 Tm 0.25000 0.75000 0.50000 1.00000
  Bi1 Bi 0.50000 0.00000 0.50000 1.00000
  Bi2 Bi 0.00000 0.50000 0.50000 1.00000
  Bi3 Bi 0.25121 0.25121 0.00000 1.00000
  Bi4 Bi 0.74879 0.74879 0.00000 1.00000
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