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TbCe2NdBi4

Alexandria ALEX

Alex-ID: agm034164444 · Space group: Imma (#74)

Basic Information

Formula
TbCe2NdBi4
Alex-ID
agm034164444
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
542.61
ų
Cell a
9.1552
Å
Cell b
9.1552
Å
Cell c
9.1552
Å
α angle
120.03
°
β angle
119.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCe2NdBi4
Tb
2.00 · 12.5%
Ce
4.00 · 25.0%
Nd
2.00 · 12.5%
Bi
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0022
eV/atom
Formation energy
-0.8533
eV/atom
Corrected total energy
-87.2460
eV
Raw total energy
-87.2460
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
27.1263
Total magnetisation
3.3480
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

CeNdBi2 TbCeBi2

Computed at

2024-12-21 00:16:00

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: agm034164444).

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 agm034164444
data_agm034164444
_cell_length_a     9.15524
_cell_length_b     9.15524
_cell_length_c     9.15524
_cell_angle_alpha  120.03253
_cell_angle_beta   119.96936
_cell_angle_gamma  89.99838
_cell_volume       542.60957
_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 0.50000 0.50000 1.00000
  Tb2 Tb 0.50000 0.50000 0.00000 1.00000
  Ce1 Ce 0.50000 0.00000 0.00000 1.00000
  Ce2 Ce 0.50000 0.50000 0.50000 1.00000
  Ce3 Ce 0.50000 0.00000 0.50000 1.00000
  Ce4 Ce 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.00000 0.50000 0.00000 1.00000
  Nd2 Nd 0.00000 0.00000 0.50000 1.00000
  Bi1 Bi 0.25354 0.25191 0.00163 1.00000
  Bi2 Bi 0.75028 0.25191 0.49837 1.00000
  Bi3 Bi 0.24972 0.74809 0.50163 1.00000
  Bi4 Bi 0.74646 0.74809 0.99837 1.00000
  Bi5 Bi 0.25078 0.74702 0.99623 1.00000
  Bi6 Bi 0.25078 0.25455 0.50377 1.00000
  Bi7 Bi 0.74922 0.74545 0.49623 1.00000
  Bi8 Bi 0.74922 0.25298 0.00377 1.00000
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