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Tb7(TmTh)2

Alexandria ALEX

Alex-ID: agm003319829 · Space group: C2/m (#12)

Basic Information

Formula
Tb7(TmTh)2
Alex-ID
agm003319829
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
355.29
ų
Cell a
6.0875
Å
Cell b
7.9641
Å
Cell c
7.9641
Å
α angle
91.31
°
β angle
74.14
°
γ angle
74.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb7(TmTh)2
Tb
7.00 · 63.6%
Tm
2.00 · 18.2%
Th
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1866
eV/atom
Formation energy
0.1792
eV/atom
Corrected total energy
-54.2425
eV
Raw total energy
-54.2425
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.6140
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B2C7_242_spg12

Decomposition

Tb5Tm TbTmTh2 Tb2Th

Computed at

2022-01-22 14:07:53.273047

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: agm003319829).

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 agm003319829
data_agm003319829
_cell_length_a     6.08751
_cell_length_b     7.96413
_cell_length_c     7.96413
_cell_angle_alpha  91.31431
_cell_angle_beta   74.14252
_cell_angle_gamma  74.14252
_cell_volume       355.29300
_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 0.17310 0.06090 0.58765 1.00000
  Tb2 Tb 0.82690 0.41235 0.93910 1.00000
  Tb3 Tb 0.82690 0.93910 0.41235 1.00000
  Tb4 Tb 0.17310 0.58765 0.06090 1.00000
  Tb5 Tb 0.00000 0.00000 0.00000 1.00000
  Tb6 Tb 0.58468 0.76690 0.76690 1.00000
  Tb7 Tb 0.41532 0.23310 0.23310 1.00000
  Tm1 Tm 0.50000 0.21922 0.78078 1.00000
  Tm2 Tm 0.50000 0.78078 0.21922 1.00000
  Th1 Th 0.80478 0.42144 0.42144 1.00000
  Th2 Th 0.19522 0.57856 0.57856 1.00000
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