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Tb5Tm5Th2

Alexandria ALEX

Alex-ID: agm005646487 · Space group: P-1 (#2)

Basic Information

Formula
Tb5Tm5Th2
Alex-ID
agm005646487
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
375.19
ų
Cell a
6.1090
Å
Cell b
7.9319
Å
Cell c
10.5513
Å
α angle
98.73
°
β angle
55.19
°
γ angle
74.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Tm5Th2
Tb
5.00 · 41.7%
Tm
5.00 · 41.7%
Th
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0393
eV/atom
Formation energy
0.0289
eV/atom
Corrected total energy
-60.0176
eV
Raw total energy
-60.0176
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0113
eV
DOS at Fermi level
17.5020
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_137_spg2

Decomposition

Tb5Tm Tm2Th

Computed at

2023-06-19 07:59:26.741223

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: agm005646487).

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 agm005646487
data_agm005646487
_cell_length_a     6.10902
_cell_length_b     7.93188
_cell_length_c     10.55133
_cell_angle_alpha  98.73154
_cell_angle_beta   55.19287
_cell_angle_gamma  74.93430
_cell_volume       375.19240
_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 0.50000 0.50000 1.00000
  Tb2 Tb 0.67003 0.74571 0.91902 1.00000
  Tb3 Tb 0.33586 0.99583 0.33401 1.00000
  Tb4 Tb 0.66414 0.00417 0.66599 1.00000
  Tb5 Tb 0.32997 0.25429 0.08098 1.00000
  Tm1 Tm 0.66424 0.25199 0.41772 1.00000
  Tm2 Tm 0.99949 0.25209 0.75373 1.00000
  Tm3 Tm 0.00051 0.74791 0.24627 1.00000
  Tm4 Tm 0.33576 0.74801 0.58228 1.00000
  Tm5 Tm 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.32916 0.50204 0.83312 1.00000
  Th2 Th 0.67084 0.49796 0.16688 1.00000
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