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Tb2InAu3

Alexandria ALEX

Alex-ID: agm017794847 · Space group: Cmmm (#65)

Basic Information

Formula
Tb2InAu3
Alex-ID
agm017794847
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
272.47
ų
Cell a
8.2005
Å
Cell b
8.2005
Å
Cell c
6.8120
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2InAu3
Tb
4.00 · 33.3%
In
2.00 · 16.7%
Au
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1059
eV/atom
Formation energy
-0.6904
eV/atom
Corrected total energy
-52.0172
eV
Raw total energy
-52.0172
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0132
eV
DOS at Fermi level
5.2868
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2512_spg10

Decomposition

TbAu2 TbInAu

Computed at

2025-04-14 01:51:08

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: agm017794847).

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 agm017794847
data_agm017794847
_cell_length_a     8.20050
_cell_length_b     8.20050
_cell_length_c     6.81199
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.50300
_cell_volume       272.46561
_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
  Tb2 Tb 0.50000 0.50000 0.00000 1.00000
  Tb3 Tb 0.83765 0.16235 0.00000 1.00000
  Tb4 Tb 0.16235 0.83765 0.00000 1.00000
  In1 In 0.83216 0.16784 0.50000 1.00000
  In2 In 0.16784 0.83216 0.50000 1.00000
  Au1 Au 0.33254 0.66746 0.24202 1.00000
  Au2 Au 0.00000 0.00000 0.75240 1.00000
  Au3 Au 0.66746 0.33254 0.75798 1.00000
  Au4 Au 0.33254 0.66746 0.75798 1.00000
  Au5 Au 0.66746 0.33254 0.24202 1.00000
  Au6 Au 0.00000 0.00000 0.24760 1.00000
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