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Tb2TmSb3

Alexandria ALEX

Alex-ID: agm033238027 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb2TmSb3
Alex-ID
agm033238027
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
178.20
ų
Cell a
9.7924
Å
Cell b
9.7924
Å
Cell c
9.7924
Å
α angle
154.16
°
β angle
154.16
°
γ angle
36.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2TmSb3
Tb
2.00 · 33.3%
Tm
1.00 · 16.7%
Sb
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0041
eV/atom
Formation energy
-1.1199
eV/atom
Corrected total energy
-32.8229
eV
Raw total energy
-32.8228
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
1.0923
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_648_spg12

Decomposition

TbTm3Sb4 Tb3TmSb4

Computed at

2025-02-22 04:19:37

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: agm033238027).

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 agm033238027
data_agm033238027
_cell_length_a     9.79237
_cell_length_b     9.79237
_cell_length_c     9.79237
_cell_angle_alpha  154.15530
_cell_angle_beta   154.15530
_cell_angle_gamma  36.87391
_cell_volume       178.19709
_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 0.16693 0.16693 0.00000 1.00000
  Tb2 Tb 0.83307 0.83307 0.00000 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.33461 0.33461 0.00000 1.00000
  Sb3 Sb 0.66539 0.66539 0.00000 1.00000
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