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Tb2Er3

Alexandria ALEX

Alex-ID: agm010193786 · Space group: Cmcm (#63)

Basic Information

Formula
Tb2Er3
Alex-ID
agm010193786
Elements
2
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
312.67
ų
Cell a
9.4958
Å
Cell b
9.4958
Å
Cell c
5.6060
Å
α angle
90.00
°
β angle
90.00
°
γ angle
141.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Er3
Tb
4.00 · 40.0%
Er
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0114
eV/atom
Formation energy
0.0068
eV/atom
Corrected total energy
-45.8380
eV
Raw total energy
-45.8380
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
19.9492
Total magnetisation
-0.0039
μB

Additional Information

Prototype ID

A2B3_4020_spg11

Decomposition

Tb5Er4 TbEr2

Computed at

2024-04-24 13:31:20.874766

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: agm010193786).

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 agm010193786
data_agm010193786
_cell_length_a     9.49579
_cell_length_b     9.49579
_cell_length_c     5.60601
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  141.78977
_cell_volume       312.67260
_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 0.23327 0.43352 0.75000 1.00000
  Tb2 Tb 0.76673 0.56648 0.25000 1.00000
  Tb3 Tb 0.43352 0.23327 0.75000 1.00000
  Tb4 Tb 0.56648 0.76673 0.25000 1.00000
  Er1 Er 0.36651 0.96564 0.25000 1.00000
  Er2 Er 0.63349 0.03436 0.75000 1.00000
  Er3 Er 0.03436 0.63349 0.75000 1.00000
  Er4 Er 0.96564 0.36651 0.25000 1.00000
  Er5 Er 0.83518 0.83518 0.75000 1.00000
  Er6 Er 0.16482 0.16482 0.25000 1.00000
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