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Tb3Er2TmSb6

Alexandria ALEX

Alex-ID: agm047403741 · Space group: C2/m (#12)

Basic Information

Formula
Tb3Er2TmSb6
Alex-ID
agm047403741
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
355.03
ų
Cell a
7.5788
Å
Cell b
7.5788
Å
Cell c
7.5703
Å
α angle
80.41
°
β angle
80.41
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Er2TmSb6
Tb
3.00 · 25.0%
Er
2.00 · 16.7%
Tm
1.00 · 8.3%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0052
eV/atom
Formation energy
-1.1158
eV/atom
Corrected total energy
-65.6185
eV
Raw total energy
-65.6185
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3417
eV
DOS at Fermi level
2.1891
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

ErTm3Sb4 Tb3ErSb4 Er3TmSb4

Computed at

2024-11-13 14:04:33.676252

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: agm047403741).

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 agm047403741
data_agm047403741
_cell_length_a     7.57883
_cell_length_b     7.57883
_cell_length_c     7.57031
_cell_angle_alpha  80.40549
_cell_angle_beta   80.40549
_cell_angle_gamma  119.99983
_cell_volume       355.03450
_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 0.83307 0.16693 0.00000 1.00000
  Tb2 Tb 0.16693 0.83307 0.00000 1.00000
  Tb3 Tb 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.66651 0.33349 0.50000 1.00000
  Er2 Er 0.33349 0.66651 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
  Sb1 Sb 0.58527 0.91805 0.74612 1.00000
  Sb2 Sb 0.74953 0.74953 0.25360 1.00000
  Sb3 Sb 0.41473 0.08195 0.25388 1.00000
  Sb4 Sb 0.91805 0.58527 0.74612 1.00000
  Sb5 Sb 0.25047 0.25047 0.74640 1.00000
  Sb6 Sb 0.08195 0.41473 0.25388 1.00000
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