Tb5(In2Cu)2

Alexandria ALEX

Alex-ID: agm012746597 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula

Tb5(In2Cu)2

Alex-ID

agm012746597

Elements

Sites

Space group

Pbam (#55)

Crystal system

orthorhombic

Volume

537.24

Å³

Cell a

3.6762

Cell b

8.0812

Cell c

18.0836

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Tb5(In2Cu)2

10.00 · 45.5%

8.00 · 36.4%

4.00 · 18.2%

Energy & Stability

Energy above hull

0.0041

eV/atom

Formation energy

-0.4123

eV/atom

Corrected total energy

-94.1904

Raw total energy

-94.1904

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

16.9911

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B4C5_1_spg55

Decomposition

Tb2InCu2 Tb11In9Cu4

Computed at

2024-11-01 19:03:51.634457

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: agm012746597).

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 agm012746597
data_agm012746597
_cell_length_a     3.67625
_cell_length_b     8.08118
_cell_length_c     18.08361
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       537.23552
_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 0.50000 1.00000
  Tb2 Tb 0.00000 0.00000 0.00000 1.00000
  Tb3 Tb 0.00000 0.26152 0.71976 1.00000
  Tb4 Tb 0.00000 0.73848 0.28024 1.00000
  Tb5 Tb 0.00000 0.76152 0.78024 1.00000
  Tb6 Tb 0.00000 0.23848 0.21976 1.00000
  Tb7 Tb 0.00000 0.38095 0.91742 1.00000
  Tb8 Tb 0.00000 0.61905 0.08258 1.00000
  Tb9 Tb 0.00000 0.88095 0.58258 1.00000
  Tb10 Tb 0.00000 0.11905 0.41742 1.00000
  In1 In 0.50000 0.29193 0.06984 1.00000
  In2 In 0.50000 0.70807 0.93016 1.00000
  In3 In 0.50000 0.79193 0.43016 1.00000
  In4 In 0.50000 0.20807 0.56984 1.00000
  In5 In 0.50000 0.42221 0.34905 1.00000
  In6 In 0.50000 0.57779 0.65095 1.00000
  In7 In 0.50000 0.92221 0.15095 1.00000
  In8 In 0.50000 0.07779 0.84905 1.00000
  Cu1 Cu 0.50000 0.47669 0.80289 1.00000
  Cu2 Cu 0.50000 0.52331 0.19711 1.00000
  Cu3 Cu 0.50000 0.97669 0.69711 1.00000
  Cu4 Cu 0.50000 0.02331 0.30289 1.00000

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