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Tb2Er

Alexandria ALEX

Alex-ID: agm010215547 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Tb2Er
Alex-ID
agm010215547
Elements
2
Sites
6
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
187.57
ų
Cell a
3.5507
Å
Cell b
3.5497
Å
Cell c
17.1794
Å
α angle
90.01
°
β angle
90.00
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Er
Tb
4.00 · 66.7%
Er
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0124
eV/atom
Formation energy
0.0085
eV/atom
Corrected total energy
-27.6042
eV
Raw total energy
-27.6042
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6145
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB2_423_spg194

Decomposition

Tb5Er4 Tb5Er

Computed at

2025-02-03 19:17:50

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: agm010215547).

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 agm010215547
data_agm010215547
_cell_length_a     3.55069
_cell_length_b     3.54973
_cell_length_c     17.17937
_cell_angle_alpha  90.01412
_cell_angle_beta   89.99661
_cell_angle_gamma  119.97565
_cell_volume       187.56541
_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 0.66753 0.33336 0.91509 1.00000
  Tb2 Tb 0.66768 0.33342 0.58489 1.00000
  Tb3 Tb 0.33247 0.66664 0.08491 1.00000
  Tb4 Tb 0.33232 0.66658 0.41511 1.00000
  Er1 Er 0.99788 0.99992 0.25002 1.00000
  Er2 Er 0.00212 0.00008 0.74998 1.00000
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