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Tb2NdDyBi4

Alexandria ALEX

Alex-ID: agm049048010 · Space group: Imma (#74)

Basic Information

Formula
Tb2NdDyBi4
Alex-ID
agm049048010
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
522.09
ų
Cell a
9.0385
Å
Cell b
9.0385
Å
Cell c
9.0385
Å
α angle
120.02
°
β angle
119.99
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2NdDyBi4
Tb
4.00 · 25.0%
Nd
2.00 · 12.5%
Dy
2.00 · 12.5%
Bi
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0087
eV/atom
Formation energy
-0.8864
eV/atom
Corrected total energy
-82.5110
eV
Raw total energy
-82.5110
eV

Electronic Structure

Indirect band gap
0.0002
eV
Direct band gap
0.0058
eV
DOS at Fermi level
2.8744
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_760_spg74

Decomposition

TbDy3Bi4 Tb3DyBi4 NdBi

Computed at

2025-02-07 10:45:55

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: agm049048010).

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 agm049048010
data_agm049048010
_cell_length_a     9.03853
_cell_length_b     9.03853
_cell_length_c     9.03853
_cell_angle_alpha  120.01715
_cell_angle_beta   119.99223
_cell_angle_gamma  89.99188
_cell_volume       522.09220
_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
  Tb3 Tb 0.50000 0.00000 0.00000 1.00000
  Tb4 Tb 0.50000 0.50000 0.50000 1.00000
  Nd1 Nd 0.50000 0.00000 0.50000 1.00000
  Nd2 Nd 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.00000 0.50000 0.00000 1.00000
  Dy2 Dy 0.00000 0.00000 0.50000 1.00000
  Bi1 Bi 0.24959 0.25469 0.50510 1.00000
  Bi2 Bi 0.24959 0.74448 0.99490 1.00000
  Bi3 Bi 0.75041 0.25552 0.00510 1.00000
  Bi4 Bi 0.75041 0.74531 0.49490 1.00000
  Bi5 Bi 0.24665 0.74746 0.49919 1.00000
  Bi6 Bi 0.74827 0.74746 0.00081 1.00000
  Bi7 Bi 0.25173 0.25254 0.99919 1.00000
  Bi8 Bi 0.75335 0.25254 0.50081 1.00000
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