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Tb2Dy2Bi2C

Alexandria ALEX

Alex-ID: agm024403104 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Tb2Dy2Bi2C
Alex-ID
agm024403104
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
191.01
ų
Cell a
8.7120
Å
Cell b
8.7120
Å
Cell c
8.7120
Å
α angle
147.42
°
β angle
147.42
°
γ angle
46.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Dy2Bi2C
Tb
2.00 · 28.6%
Dy
2.00 · 28.6%
Bi
2.00 · 28.6%
C
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0384
eV/atom
Formation energy
-0.6316
eV/atom
Corrected total energy
-39.8790
eV
Raw total energy
-39.8790
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
4.4142
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_1_spg139

Decomposition

Dy3BiC Dy5Bi3C Tb5Bi3C

Computed at

2025-04-17 16:53:45

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: agm024403104).

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 agm024403104
data_agm024403104
_cell_length_a     8.71200
_cell_length_b     8.71200
_cell_length_c     8.71200
_cell_angle_alpha  147.42142
_cell_angle_beta   147.42142
_cell_angle_gamma  46.74020
_cell_volume       191.01341
_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 0.00000 0.50000 1.00000
  Tb2 Tb 0.00000 0.50000 0.50000 1.00000
  Dy1 Dy 0.15245 0.15245 0.00000 1.00000
  Dy2 Dy 0.84755 0.84755 0.00000 1.00000
  Bi1 Bi 0.35512 0.35512 0.00000 1.00000
  Bi2 Bi 0.64488 0.64488 0.00000 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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