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Tb2Ce2Bi2H

Alexandria ALEX

Alex-ID: agm006453071 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb2Ce2Bi2H
Alex-ID
agm006453071
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
180.45
ų
Cell a
9.3700
Å
Cell b
9.3700
Å
Cell c
9.3700
Å
α angle
152.04
°
β angle
152.04
°
γ angle
39.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Ce2Bi2H
Tb
2.00 · 28.6%
Ce
2.00 · 28.6%
Bi
2.00 · 28.6%
H
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0520
eV/atom
Formation energy
-0.6363
eV/atom
Corrected total energy
-36.5884
eV
Raw total energy
-36.5884
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
10.5664
Total magnetisation
1.6382
μB

Additional Information

Prototype ID

AB2C2D2_553_spg69

Decomposition

TbCeBi TbH2 CeBi

Computed at

2024-03-01 04:30:25.992565

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: agm006453071).

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 agm006453071
data_agm006453071
_cell_length_a     9.36995
_cell_length_b     9.36995
_cell_length_c     9.36995
_cell_angle_alpha  152.04375
_cell_angle_beta   152.04375
_cell_angle_gamma  39.94942
_cell_volume       180.44578
_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 0.17614 0.17614 0.00000 1.00000
  Tb2 Tb 0.82386 0.82386 0.00000 1.00000
  Ce1 Ce 0.00000 0.50000 0.50000 1.00000
  Ce2 Ce 0.50000 0.00000 0.50000 1.00000
  Bi1 Bi 0.35778 0.35778 0.00000 1.00000
  Bi2 Bi 0.64222 0.64222 0.00000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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