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Tb5Er

Alexandria ALEX

Alex-ID: agm010127673 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Tb5Er
Alex-ID
agm010127673
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
188.88
ų
Cell a
6.1345
Å
Cell b
6.1345
Å
Cell c
10.0094
Å
α angle
65.96
°
β angle
114.04
°
γ angle
146.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Er
Tb
5.00 · 83.3%
Er
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0201
eV/atom
Formation energy
0.0170
eV/atom
Corrected total energy
-27.6225
eV
Raw total energy
-27.6224
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0167
eV
DOS at Fermi level
7.6877
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_208_spg12

Decomposition

Tb5Er

Computed at

2025-04-14 13:16:19

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: agm010127673).

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 agm010127673
data_agm010127673
_cell_length_a     6.13452
_cell_length_b     6.13452
_cell_length_c     10.00935
_cell_angle_alpha  65.95527
_cell_angle_beta   114.04473
_cell_angle_gamma  146.34765
_cell_volume       188.87993
_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 0.66669 0.33331 0.83416 1.00000
  Tb2 Tb 0.33365 0.66635 0.66765 1.00000
  Tb3 Tb 0.00000 0.00000 0.50000 1.00000
  Tb4 Tb 0.66635 0.33365 0.33235 1.00000
  Tb5 Tb 0.33331 0.66669 0.16584 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
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