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Tb2Y3Sb2

Alexandria ALEX

Alex-ID: agm003309983 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Y3Sb2
Alex-ID
agm003309983
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
208.75
ų
Cell a
4.2513
Å
Cell b
6.4635
Å
Cell c
8.5125
Å
α angle
107.99
°
β angle
90.00
°
γ angle
109.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Y3Sb2
Tb
2.00 · 28.6%
Y
3.00 · 42.9%
Sb
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0730
eV/atom
Formation energy
-0.6597
eV/atom
Corrected total energy
-41.5164
eV
Raw total energy
-41.5164
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7986
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B2C3_22_spg12

Decomposition

Y5Sb3 Tb2(YSb)3 Tb

Computed at

2022-02-04 01:06:45.819479

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: agm003309983).

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 agm003309983
data_agm003309983
_cell_length_a     4.25135
_cell_length_b     6.46351
_cell_length_c     8.51246
_cell_angle_alpha  107.99455
_cell_angle_beta   90.00000
_cell_angle_gamma  109.20036
_cell_volume       208.74592
_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 0.86523 0.73047 0.21104 1.00000
  Tb2 Tb 0.13477 0.26953 0.78896 1.00000
  Y1 Y 0.50000 0.00000 0.00000 1.00000
  Y2 Y 0.62521 0.25043 0.44660 1.00000
  Y3 Y 0.37479 0.74957 0.55340 1.00000
  Sb1 Sb 0.82664 0.65327 0.80428 1.00000
  Sb2 Sb 0.17336 0.34673 0.19572 1.00000
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