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Tb2Tm4Th3

Alexandria ALEX

Alex-ID: agm005646046 · Space group: P3m1 (#156)

Basic Information

Formula
Tb2Tm4Th3
Alex-ID
agm005646046
Elements
3
Sites
9
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
285.11
ų
Cell a
3.5410
Å
Cell b
3.5410
Å
Cell c
26.2569
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Tm4Th3
Tb
2.00 · 22.2%
Tm
4.00 · 44.4%
Th
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0954
eV/atom
Formation energy
0.0806
eV/atom
Corrected total energy
-48.6921
eV
Raw total energy
-48.6921
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0235
eV
DOS at Fermi level
17.6692
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_294_spg156

Decomposition

Tb5Tm TbTmTh2 Tm2Th

Computed at

2023-07-03 12:28:00.736953

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: agm005646046).

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 agm005646046
data_agm005646046
_cell_length_a     3.54097
_cell_length_b     3.54097
_cell_length_c     26.25691
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       285.11350
_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 0.00000 0.00000 0.09109 1.00000
  Tb2 Tb 0.00000 0.00000 0.86991 1.00000
  Tm1 Tm 0.33333 0.66667 0.54174 1.00000
  Tm2 Tm 0.00000 0.00000 0.43616 1.00000
  Tm3 Tm 0.00000 0.00000 0.21732 1.00000
  Tm4 Tm 0.33333 0.66667 0.76179 1.00000
  Th1 Th 0.33333 0.66667 0.98286 1.00000
  Th2 Th 0.33333 0.66667 0.32428 1.00000
  Th3 Th 0.00000 0.00000 0.65198 1.00000
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