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Tb(Th2Cu)4

Alexandria ALEX

Alex-ID: agm097940862 · Space group: Pm (#6)

Basic Information

Formula
Tb(Th2Cu)4
Alex-ID
agm097940862
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
346.69
ų
Cell a
3.6794
Å
Cell b
10.1972
Å
Cell c
10.9570
Å
α angle
57.49
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(Th2Cu)4
Tb
1.00 · 7.7%
Th
8.00 · 61.5%
Cu
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0716
eV/atom
Formation energy
-0.0173
eV/atom
Corrected total energy
-80.8756
eV
Raw total energy
-80.8756
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.5735
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1608_spg8

Decomposition

ThCu2 Th TbCu

Computed at

2025-06-15 04:06:41

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: agm097940862).

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 agm097940862
data_agm097940862
_cell_length_a     3.67936
_cell_length_b     10.19722
_cell_length_c     10.95700
_cell_angle_alpha  57.49335
_cell_angle_beta   89.99932
_cell_angle_gamma  90.00260
_cell_volume       346.69086
_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 0.30791 0.05755 0.00882 1.00000
  Th1 Th 0.30797 0.04780 0.31807 1.00000
  Th2 Th 0.30768 0.61026 0.08888 1.00000
  Th3 Th 0.30775 0.61511 0.67791 1.00000
  Th4 Th 0.80785 0.30826 0.70443 1.00000
  Th5 Th 0.80786 0.73904 0.32580 1.00000
  Th6 Th 0.80777 0.29660 0.37598 1.00000
  Th7 Th 0.80858 0.35179 0.01733 1.00000
  Th8 Th 0.30746 0.01314 0.69016 1.00000
  Cu1 Cu 0.80721 0.88263 0.95130 1.00000
  Cu2 Cu 0.80711 0.72235 0.83170 1.00000
  Cu3 Cu 0.30748 0.46778 0.45320 1.00000
  Cu4 Cu 0.80736 0.88767 0.55641 1.00000
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