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Tb7Th3

Alexandria ALEX

Alex-ID: agm005536069 · Space group: C2/m (#12)

Basic Information

Formula
Tb7Th3
Alex-ID
agm005536069
Elements
2
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
320.20
ų
Cell a
5.0631
Å
Cell b
7.1068
Å
Cell c
9.4271
Å
α angle
101.06
°
β angle
105.58
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb7Th3
Tb
7.00 · 70.0%
Th
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0513
eV/atom
Formation energy
0.0439
eV/atom
Corrected total energy
-54.2542
eV
Raw total energy
-54.2542
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.8562
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B7_57_spg12

Decomposition

Tb2Th Tb

Computed at

2023-05-28 03:51:08.299704

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: agm005536069).

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 agm005536069
data_agm005536069
_cell_length_a     5.06309
_cell_length_b     7.10684
_cell_length_c     9.42709
_cell_angle_alpha  101.06328
_cell_angle_beta   105.57738
_cell_angle_gamma  90.00000
_cell_volume       320.20236
_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 0.00000 1.00000
  Tb2 Tb 0.80023 0.89367 0.60047 1.00000
  Tb3 Tb 0.19977 0.10633 0.39953 1.00000
  Tb4 Tb 0.60081 0.30188 0.20162 1.00000
  Tb5 Tb 0.39919 0.69812 0.79838 1.00000
  Tb6 Tb 0.59999 0.80226 0.19997 1.00000
  Tb7 Tb 0.40001 0.19774 0.80003 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Th2 Th 0.79984 0.40376 0.59969 1.00000
  Th3 Th 0.20016 0.59624 0.40031 1.00000
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