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Tb5(TmTh)4

Alexandria ALEX

Alex-ID: agm005723097 · Space group: I4/m (#87)

Basic Information

Formula
Tb5(TmTh)4
Alex-ID
agm005723097
Elements
3
Sites
13
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
410.68
ų
Cell a
5.0263
Å
Cell b
9.3820
Å
Cell c
9.3820
Å
α angle
85.89
°
β angle
74.46
°
γ angle
74.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5(TmTh)4
Tb
5.00 · 38.5%
Tm
4.00 · 30.8%
Th
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0456
eV/atom
Formation energy
0.0333
eV/atom
Corrected total energy
-70.3039
eV
Raw total energy
-70.3039
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.6405
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B4C5_12_spg87

Decomposition

Tb5Tm TbTmTh2 Tm2Th

Computed at

2023-07-01 01:16:29.489816

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: agm005723097).

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 agm005723097
data_agm005723097
_cell_length_a     5.02629
_cell_length_b     9.38203
_cell_length_c     9.38203
_cell_angle_alpha  85.88530
_cell_angle_beta   74.46256
_cell_angle_gamma  74.46256
_cell_volume       410.68101
_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 0.69453 0.84416 0.76679 1.00000
  Tb2 Tb 0.30547 0.15584 0.23321 1.00000
  Tb3 Tb 0.00000 0.00000 0.00000 1.00000
  Tb4 Tb 0.53869 0.76679 0.15584 1.00000
  Tb5 Tb 0.46131 0.23321 0.84416 1.00000
  Tm1 Tm 0.76693 0.38656 0.07958 1.00000
  Tm2 Tm 0.23307 0.61344 0.92042 1.00000
  Tm3 Tm 0.84651 0.92042 0.38656 1.00000
  Tm4 Tm 0.15349 0.07958 0.61344 1.00000
  Th1 Th 0.92517 0.45981 0.68986 1.00000
  Th2 Th 0.61503 0.31014 0.45981 1.00000
  Th3 Th 0.07483 0.54019 0.31014 1.00000
  Th4 Th 0.38497 0.68986 0.54019 1.00000
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