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Tb(Er2Sb)2

Alexandria ALEX

Alex-ID: agm003455877 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb(Er2Sb)2
Alex-ID
agm003455877
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
223.25
ų
Cell a
5.2300
Å
Cell b
5.2300
Å
Cell c
8.9604
Å
α angle
106.97
°
β angle
106.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(Er2Sb)2
Tb
1.00 · 14.3%
Er
4.00 · 57.1%
Sb
2.00 · 28.6%

Energy & Stability

Energy above hull
0.9863
eV/atom
Formation energy
0.2971
eV/atom
Corrected total energy
-29.0489
eV
Raw total energy
-29.0489
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3456
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C4_166_spg139

Decomposition

Tb5Er5Sb6 Er5Sb3 Er

Computed at

2022-02-19 10:57:30.767642

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: agm003455877).

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 agm003455877
data_agm003455877
_cell_length_a     5.23002
_cell_length_b     5.23002
_cell_length_c     8.96044
_cell_angle_alpha  106.96811
_cell_angle_beta   106.96811
_cell_angle_gamma  90.00000
_cell_volume       223.24706
_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 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.81628 0.81628 0.63256 1.00000
  Er2 Er 0.18372 0.18372 0.36744 1.00000
  Er3 Er 0.00000 0.50000 0.00000 1.00000
  Er4 Er 0.50000 0.00000 0.00000 1.00000
  Sb1 Sb 0.63312 0.63312 0.26624 1.00000
  Sb2 Sb 0.36688 0.36688 0.73376 1.00000
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