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TbCeAl

Alexandria ALEX

Alex-ID: agm005667045 · Space group: P2_1/m (#11)

Basic Information

Formula
TbCeAl
Alex-ID
agm005667045
Elements
3
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
148.71
ų
Cell a
5.1940
Å
Cell b
3.3565
Å
Cell c
10.1060
Å
α angle
80.98
°
β angle
120.85
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCeAl
Tb
2.00 · 33.3%
Ce
2.00 · 33.3%
Al
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0572
eV/atom
Formation energy
-0.2198
eV/atom
Corrected total energy
-29.9421
eV
Raw total energy
-29.9421
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0514
eV
DOS at Fermi level
9.4844
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

ABC_284_spg63

Decomposition

Ce TbAl

Computed at

2023-06-16 20:31:20.067361

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: agm005667045).

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 agm005667045
data_agm005667045
_cell_length_a     5.19404
_cell_length_b     3.35655
_cell_length_c     10.10596
_cell_angle_alpha  80.97624
_cell_angle_beta   120.85036
_cell_angle_gamma  89.98382
_cell_volume       148.70837
_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 0.37275 0.43078 0.12297 1.00000
  Tb2 Tb 0.62725 0.56922 0.87703 1.00000
  Ce1 Ce 0.72481 0.73979 0.47507 1.00000
  Ce2 Ce 0.27519 0.26021 0.52493 1.00000
  Al1 Al 0.95993 0.89910 0.21047 1.00000
  Al2 Al 0.04007 0.10090 0.78953 1.00000
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