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Tb4CeEr5

Alexandria ALEX

Alex-ID: agm003661176 · Space group: I4mm (#107)

Basic Information

Formula
Tb4CeEr5
Alex-ID
agm003661176
Elements
3
Sites
10
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
319.63
ų
Cell a
5.8327
Å
Cell b
7.9564
Å
Cell c
7.9564
Å
α angle
82.28
°
β angle
68.50
°
γ angle
68.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4CeEr5
Tb
4.00 · 40.0%
Ce
1.00 · 10.0%
Er
5.00 · 50.0%

Energy & Stability

Energy above hull
0.2718
eV/atom
Formation energy
0.2677
eV/atom
Corrected total energy
-44.6006
eV
Raw total energy
-44.6006
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.6333
Total magnetisation
0.0110
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

Tb5Er4 Ce TbEr2

Computed at

2022-04-06 09:49:15.606525

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: agm003661176).

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 agm003661176
data_agm003661176
_cell_length_a     5.83274
_cell_length_b     7.95643
_cell_length_c     7.95643
_cell_angle_alpha  82.27877
_cell_angle_beta   68.49746
_cell_angle_gamma  68.49746
_cell_volume       319.63108
_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 0.45454 0.32479 0.67523 1.00000
  Tb2 Tb 0.77932 0.67523 0.67521 1.00000
  Tb3 Tb 0.12977 0.32477 0.32479 1.00000
  Tb4 Tb 0.45456 0.67521 0.32477 1.00000
  Ce1 Ce 0.20296 0.00000 0.00000 1.00000
  Er1 Er 0.76772 0.37325 0.99998 1.00000
  Er2 Er 0.14098 0.99998 0.62675 1.00000
  Er3 Er 0.76770 0.00002 0.37325 1.00000
  Er4 Er 0.14095 0.62675 0.00002 1.00000
  Er5 Er 0.67180 0.00000 0.00000 1.00000
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