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Tb3(CeNb)2

Alexandria ALEX

Alex-ID: agm009477637 · Space group: P-1 (#2)

Basic Information

Formula
Tb3(CeNb)2
Alex-ID
agm009477637
Elements
3
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
184.85
ų
Cell a
3.3746
Å
Cell b
7.5262
Å
Cell c
8.5977
Å
α angle
115.56
°
β angle
100.81
°
γ angle
100.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(CeNb)2
Tb
3.00 · 42.9%
Ce
2.00 · 28.6%
Nb
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2011
eV/atom
Formation energy
0.2011
eV/atom
Corrected total energy
-44.4966
eV
Raw total energy
-44.4966
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9312
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B2C3_582_spg12

Decomposition

Tb Ce Nb

Computed at

2024-06-24 11:16:43.387904

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: agm009477637).

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 agm009477637
data_agm009477637
_cell_length_a     3.37459
_cell_length_b     7.52622
_cell_length_c     8.59772
_cell_angle_alpha  115.56379
_cell_angle_beta   100.81225
_cell_angle_gamma  100.42560
_cell_volume       184.84501
_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 0.00000 1.00000
  Tb2 Tb 0.33703 0.46507 0.17834 1.00000
  Tb3 Tb 0.66297 0.53493 0.82166 1.00000
  Ce1 Ce 0.20716 0.93881 0.32893 1.00000
  Ce2 Ce 0.79284 0.06119 0.67107 1.00000
  Nb1 Nb 0.04889 0.31680 0.43788 1.00000
  Nb2 Nb 0.95111 0.68320 0.56212 1.00000
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