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Tb2(Tm2Th)3

Alexandria ALEX

Alex-ID: agm005597282 · Space group: C2/m (#12)

Basic Information

Formula
Tb2(Tm2Th)3
Alex-ID
agm005597282
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
363.73
ų
Cell a
6.1033
Å
Cell b
6.1359
Å
Cell c
11.4158
Å
α angle
84.42
°
β angle
78.72
°
γ angle
60.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2(Tm2Th)3
Tb
2.00 · 18.2%
Tm
6.00 · 54.5%
Th
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1993
eV/atom
Formation energy
0.1845
eV/atom
Corrected total energy
-56.3314
eV
Raw total energy
-56.3314
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0257
eV
DOS at Fermi level
14.8008
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

A2B3C6_250_spg12

Decomposition

Tb5Tm TbTmTh2 Tm2Th

Computed at

2023-06-13 00:25:34.591688

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: agm005597282).

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 agm005597282
data_agm005597282
_cell_length_a     6.10327
_cell_length_b     6.13589
_cell_length_c     11.41583
_cell_angle_alpha  84.41780
_cell_angle_beta   78.72095
_cell_angle_gamma  60.17572
_cell_volume       363.72612
_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 0.16337 0.67326 0.50000 1.00000
  Tb2 Tb 0.83663 0.32674 0.50000 1.00000
  Tm1 Tm 0.42124 0.66861 0.75157 1.00000
  Tm2 Tm 0.75431 0.00000 0.75571 1.00000
  Tm3 Tm 0.08985 0.33139 0.75157 1.00000
  Tm4 Tm 0.24569 1.00000 0.24429 1.00000
  Tm5 Tm 0.57876 0.33139 0.24843 1.00000
  Tm6 Tm 0.91015 0.66861 0.24843 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Th2 Th 0.33302 0.33396 0.00000 1.00000
  Th3 Th 0.66698 0.66604 1.00000 1.00000
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