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Tb2CeHoBi4

Alexandria ALEX

Alex-ID: agm043452005 · Space group: Imma (#74)

Basic Information

Formula
Tb2CeHoBi4
Alex-ID
agm043452005
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
520.23
ų
Cell a
9.0262
Å
Cell b
9.0262
Å
Cell c
9.0262
Å
α angle
120.00
°
β angle
119.94
°
γ angle
90.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2CeHoBi4
Tb
4.00 · 25.0%
Ce
2.00 · 12.5%
Ho
2.00 · 12.5%
Bi
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0050
eV/atom
Formation energy
-0.8449
eV/atom
Corrected total energy
-84.1206
eV
Raw total energy
-84.1206
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
14.0248
Total magnetisation
1.5576
μB

Additional Information

Prototype ID

ABC2D4_972_spg15

Decomposition

TbHo3Bi4 Tb3HoBi4 TbCeBi2

Computed at

2025-01-14 10:27:00

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: agm043452005).

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 agm043452005
data_agm043452005
_cell_length_a     9.02620
_cell_length_b     9.02620
_cell_length_c     9.02620
_cell_angle_alpha  120.00221
_cell_angle_beta   119.93694
_cell_angle_gamma  90.05272
_cell_volume       520.23489
_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 0.00000 0.00000 0.00000 1.00000
  Tb2 Tb 0.50000 0.00000 0.50000 1.00000
  Tb3 Tb 0.00000 0.50000 0.00000 1.00000
  Tb4 Tb 0.00000 0.00000 0.50000 1.00000
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  Ce2 Ce 0.00000 0.50000 0.50000 1.00000
  Ho1 Ho 0.50000 0.00000 0.00000 1.00000
  Ho2 Ho 0.50000 0.50000 0.50000 1.00000
  Bi1 Bi 0.25075 0.24716 0.49641 1.00000
  Bi2 Bi 0.25075 0.75434 0.00359 1.00000
  Bi3 Bi 0.74925 0.24566 0.99641 1.00000
  Bi4 Bi 0.74925 0.75284 0.50359 1.00000
  Bi5 Bi 0.75007 0.75160 0.99847 1.00000
  Bi6 Bi 0.25312 0.75160 0.50153 1.00000
  Bi7 Bi 0.74688 0.24840 0.49847 1.00000
  Bi8 Bi 0.24993 0.24840 0.00153 1.00000
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