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TbZr3(InCu2)4

Alexandria ALEX

Alex-ID: agm048801037 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
TbZr3(InCu2)4
Alex-ID
agm048801037
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
274.36
ų
Cell a
15.2553
Å
Cell b
15.2553
Å
Cell c
15.2553
Å
α angle
17.31
°
β angle
17.31
°
γ angle
17.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbZr3(InCu2)4
Tb
1.00 · 6.3%
Zr
3.00 · 18.8%
In
4.00 · 25.0%
Cu
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0067
eV/atom
Formation energy
-0.2171
eV/atom
Corrected total energy
-78.1088
eV
Raw total energy
-78.1088
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9326
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C4D8_104_spg166

Decomposition

ZrInCu2 Zr2InCu2 TbInCu4 TbIn3

Computed at

2024-12-08 08:28:55

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: agm048801037).

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 agm048801037
data_agm048801037
_cell_length_a     15.25531
_cell_length_b     15.25531
_cell_length_c     15.25531
_cell_angle_alpha  17.31300
_cell_angle_beta   17.31300
_cell_angle_gamma  17.31300
_cell_volume       274.36342
_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 0.50000 0.50000 0.50000 1.00000
  Zr1 Zr 0.74925 0.74925 0.74925 1.00000
  Zr2 Zr 0.00000 0.00000 0.00000 1.00000
  Zr3 Zr 0.25075 0.25075 0.25075 1.00000
  In1 In 0.62572 0.62572 0.62572 1.00000
  In2 In 0.37428 0.37428 0.37428 1.00000
  In3 In 0.87612 0.87612 0.87612 1.00000
  In4 In 0.12388 0.12388 0.12388 1.00000
  Cu1 Cu 0.93826 0.93826 0.93826 1.00000
  Cu2 Cu 0.68737 0.68737 0.68737 1.00000
  Cu3 Cu 0.18990 0.18990 0.18990 1.00000
  Cu4 Cu 0.43546 0.43546 0.43546 1.00000
  Cu5 Cu 0.56454 0.56454 0.56454 1.00000
  Cu6 Cu 0.31263 0.31263 0.31263 1.00000
  Cu7 Cu 0.81010 0.81010 0.81010 1.00000
  Cu8 Cu 0.06174 0.06174 0.06174 1.00000
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