TbThNb2(Cu3Ni8)2

Alexandria ALEX

Alex-ID: agm010514520 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula

TbThNb2(Cu3Ni8)2

Alex-ID

agm010514520

Elements

Sites

Space group

Cm (#8)

Crystal system

monoclinic

Volume

338.44

Å³

Cell a

6.4237

Cell b

6.4237

Cell c

11.9422

α angle

89.36

β angle

89.36

γ angle

43.38

Composition

Element Composition (atomic fraction)

Composition Info

Formula

TbThNb2(Cu3Ni8)2

1.00 · 3.8%

2.00 · 7.7%

6.00 · 23.1%

16.00 · 61.5%

Energy & Stability

Energy above hull

0.0792

eV/atom

Formation energy

-0.1795

eV/atom

Corrected total energy

-154.3624

Raw total energy

-154.3623

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

22.2200

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

ABC2D6E16_0_spg8

Decomposition

TbThNi10 Cu NbNi3

Computed at

2024-07-11 03:55:28.858788

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: agm010514520).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010514520
data_agm010514520
_cell_length_a     6.42368
_cell_length_b     6.42368
_cell_length_c     11.94219
_cell_angle_alpha  89.35584
_cell_angle_beta   89.35584
_cell_angle_gamma  43.38189
_cell_volume       338.44403
_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 0.49363 0.49363 0.49397 1.00000
  Th1 Th 0.99436 0.99436 0.99385 1.00000
  Nb1 Nb 0.67854 0.67854 0.67721 1.00000
  Nb2 Nb 0.17935 0.17935 0.18081 1.00000
  Cu1 Cu 0.32551 0.32551 0.67539 1.00000
  Cu2 Cu 0.82305 0.82305 0.18060 1.00000
  Cu3 Cu 0.18023 0.18023 0.82209 1.00000
  Cu4 Cu 0.67601 0.67601 0.32632 1.00000
  Cu5 Cu 0.82423 0.82423 0.82384 1.00000
  Cu6 Cu 0.32628 0.32628 0.32683 1.00000
  Ni1 Ni 0.60996 0.60996 0.89106 1.00000
  Ni2 Ni 0.10694 0.10694 0.39388 1.00000
  Ni3 Ni 0.89249 0.89249 0.60709 1.00000
  Ni4 Ni 0.39258 0.39258 0.10975 1.00000
  Ni5 Ni 0.11089 0.11089 0.61052 1.00000
  Ni6 Ni 0.61216 0.61216 0.11266 1.00000
  Ni7 Ni 0.38935 0.38935 0.88851 1.00000
  Ni8 Ni 0.88890 0.88890 0.38973 1.00000
  Ni9 Ni 0.74999 0.24973 0.74785 1.00000
  Ni10 Ni 0.24978 0.74994 0.25028 1.00000
  Ni11 Ni 0.24973 0.74999 0.74785 1.00000
  Ni12 Ni 0.74994 0.24978 0.25028 1.00000
  Ni13 Ni 0.49855 0.99864 0.49952 1.00000
  Ni14 Ni 0.99946 0.49945 0.00031 1.00000
  Ni15 Ni 0.99864 0.49855 0.49952 1.00000
  Ni16 Ni 0.49945 0.99946 0.00031 1.00000

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