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Tb2ErIn2

Alexandria ALEX

Alex-ID: agm003389508 · Space group: Immm (#71)

Basic Information

Formula
Tb2ErIn2
Alex-ID
agm003389508
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
143.85
ų
Cell a
4.8890
Å
Cell b
6.0188
Å
Cell c
6.0188
Å
α angle
68.96
°
β angle
66.04
°
γ angle
66.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2ErIn2
Tb
2.00 · 40.0%
Er
1.00 · 20.0%
In
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0511
eV/atom
Formation energy
-0.3414
eV/atom
Corrected total energy
-21.0740
eV
Raw total energy
-21.0740
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9813
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C2_60_spg71

Decomposition

Tb5In4 Er3In2 Tb2In

Computed at

2022-02-10 21:53:30.347059

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: agm003389508).

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 agm003389508
data_agm003389508
_cell_length_a     4.88897
_cell_length_b     6.01883
_cell_length_c     6.01883
_cell_angle_alpha  68.96112
_cell_angle_beta   66.03742
_cell_angle_gamma  66.03742
_cell_volume       143.84654
_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 0.19369 0.30631 0.30631 1.00000
  Tb2 Tb 0.80631 0.69369 0.69369 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  In1 In 0.50000 0.28684 0.71316 1.00000
  In2 In 0.50000 0.71316 0.28684 1.00000
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