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Tb11In9Cu4

Alexandria ALEX

Alex-ID: agm005728693 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Tb11In9Cu4
Alex-ID
agm005728693
Elements
3
Sites
24
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
591.97
ų
Cell a
3.7210
Å
Cell b
13.1338
Å
Cell c
13.1338
Å
α angle
112.74
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb11In9Cu4
Tb
11.00 · 45.8%
In
9.00 · 37.5%
Cu
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4204
eV/atom
Corrected total energy
-102.6116
eV
Raw total energy
-102.6116
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
15.3489
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A4B9C11_1_spg65

Decomposition

Tb11In9Cu4

Computed at

2023-07-10 20:50:39.663741

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: agm005728693).

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 agm005728693
data_agm005728693
_cell_length_a     3.72103
_cell_length_b     13.13380
_cell_length_c     13.13381
_cell_angle_alpha  112.74126
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       591.96668
_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 0.58523 0.92739 1.00000
  Tb2 Tb 0.00000 0.41477 0.07261 1.00000
  Tb3 Tb 0.00000 0.92739 0.58523 1.00000
  Tb4 Tb 0.00000 0.07261 0.41477 1.00000
  Tb5 Tb 0.00000 0.62769 0.37231 1.00000
  Tb6 Tb 0.00000 0.37231 0.62769 1.00000
  Tb7 Tb 0.00000 0.83868 0.16132 1.00000
  Tb8 Tb 0.00000 0.16132 0.83868 1.00000
  Tb9 Tb 0.00000 0.00000 0.00000 1.00000
  Tb10 Tb 0.00000 0.69178 0.69178 1.00000
  Tb11 Tb 0.00000 0.30822 0.30822 1.00000
  In1 In 0.50000 0.63143 0.15770 1.00000
  In2 In 0.50000 0.36857 0.84230 1.00000
  In3 In 0.50000 0.15770 0.63143 1.00000
  In4 In 0.50000 0.84230 0.36857 1.00000
  In5 In 0.50000 0.78192 0.92582 1.00000
  In6 In 0.50000 0.21808 0.07418 1.00000
  In7 In 0.50000 0.92582 0.78192 1.00000
  In8 In 0.50000 0.07418 0.21808 1.00000
  In9 In 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.50000 0.55042 0.75022 1.00000
  Cu2 Cu 0.50000 0.44958 0.24978 1.00000
  Cu3 Cu 0.50000 0.75022 0.55042 1.00000
  Cu4 Cu 0.50000 0.24978 0.44958 1.00000
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