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Tb2Tm6In

Alexandria ALEX

Alex-ID: agm005682503 · Space group: C2/c (#15)

Basic Information

Formula
Tb2Tm6In
Alex-ID
agm005682503
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
543.21
ų
Cell a
6.5058
Å
Cell b
12.7138
Å
Cell c
12.7138
Å
α angle
69.73
°
β angle
133.23
°
γ angle
133.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Tm6In
Tb
4.00 · 22.2%
Tm
12.00 · 66.7%
In
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1379
eV/atom
Formation energy
0.0188
eV/atom
Corrected total energy
-77.3875
eV
Raw total energy
-77.3875
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
28.3005
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2600_spg15

Decomposition

TbTm15 TbTmIn Tb2In

Computed at

2023-07-08 07:27:29.335546

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: agm005682503).

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 agm005682503
data_agm005682503
_cell_length_a     6.50579
_cell_length_b     12.71378
_cell_length_c     12.71378
_cell_angle_alpha  69.73456
_cell_angle_beta   133.22652
_cell_angle_gamma  133.22654
_cell_volume       543.21414
_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 0.27017 0.46893 0.31136 1.00000
  Tb2 Tb 0.22983 0.68864 0.53107 1.00000
  Tb3 Tb 0.72983 0.53107 0.68864 1.00000
  Tb4 Tb 0.77017 0.31136 0.46893 1.00000
  Tm1 Tm 0.10150 0.16622 0.48918 1.00000
  Tm2 Tm 0.39850 0.51082 0.83378 1.00000
  Tm3 Tm 0.89850 0.83378 0.51082 1.00000
  Tm4 Tm 0.60150 0.48918 0.16622 1.00000
  Tm5 Tm 0.82275 0.06154 0.67779 1.00000
  Tm6 Tm 0.67725 0.32221 0.93846 1.00000
  Tm7 Tm 0.17725 0.93846 0.32221 1.00000
  Tm8 Tm 0.32275 0.67779 0.06154 1.00000
  Tm9 Tm 0.35514 0.16471 0.11700 1.00000
  Tm10 Tm 0.14486 0.88300 0.83529 1.00000
  Tm11 Tm 0.64486 0.83529 0.88300 1.00000
  Tm12 Tm 0.85514 0.11700 0.16471 1.00000
  In1 In 0.25000 0.81718 0.18282 1.00000
  In2 In 0.75000 0.18282 0.81718 1.00000
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