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Tb5Tm8Th

Alexandria ALEX

Alex-ID: agm006113773 · Space group: I-4 (#82)

Basic Information

Formula
Tb5Tm8Th
Alex-ID
agm006113773
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
449.90
ų
Cell a
8.3628
Å
Cell b
8.3628
Å
Cell c
8.3628
Å
α angle
110.38
°
β angle
107.66
°
γ angle
110.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Tm8Th
Tb
5.00 · 35.7%
Tm
8.00 · 57.1%
Th
1.00 · 7.1%

Energy & Stability

Energy above hull
0.2927
eV/atom
Formation energy
0.2848
eV/atom
Corrected total energy
-62.3694
eV
Raw total energy
-62.3694
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.8348
Total magnetisation
0.9553
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

Tb5Tm4 TbTm5 Tm2Th

Computed at

2023-08-11 08:19:35.317262

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: agm006113773).

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 agm006113773
data_agm006113773
_cell_length_a     8.36281
_cell_length_b     8.36281
_cell_length_c     8.36281
_cell_angle_alpha  110.38297
_cell_angle_beta   107.66271
_cell_angle_gamma  110.38297
_cell_volume       449.89598
_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 0.03194 0.33204 0.13213 1.00000
  Tb2 Tb 0.86787 0.89981 0.19991 1.00000
  Tb3 Tb 0.80009 0.66796 0.69990 1.00000
  Tb4 Tb 0.50000 0.00000 0.50000 1.00000
  Tb5 Tb 0.30010 0.10019 0.96806 1.00000
  Tm1 Tm 0.15350 0.73751 0.07506 1.00000
  Tm2 Tm 0.92494 0.07843 0.66244 1.00000
  Tm3 Tm 0.74384 0.25729 0.34606 1.00000
  Tm4 Tm 0.65394 0.39778 0.91123 1.00000
  Tm5 Tm 0.51344 0.60222 0.25616 1.00000
  Tm6 Tm 0.58401 0.92157 0.84650 1.00000
  Tm7 Tm 0.33756 0.26249 0.41599 1.00000
  Tm8 Tm 0.08877 0.74271 0.48656 1.00000
  Th1 Th 0.25000 0.50000 0.75000 1.00000
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