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Tb2CdInAg4

Alexandria ALEX

Alex-ID: agm033140482 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Tb2CdInAg4
Alex-ID
agm033140482
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
172.22
ų
Cell a
8.5821
Å
Cell b
8.5821
Å
Cell c
8.5821
Å
α angle
33.58
°
β angle
33.58
°
γ angle
33.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2CdInAg4
Tb
2.00 · 25.0%
Cd
1.00 · 12.5%
In
1.00 · 12.5%
Ag
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0021
eV/atom
Formation energy
-0.3153
eV/atom
Corrected total energy
-26.8854
eV
Raw total energy
-26.8854
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5992
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

TbCdAg2 TbInAg2

Computed at

2024-12-20 19:20:05

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: agm033140482).

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 agm033140482
data_agm033140482
_cell_length_a     8.58212
_cell_length_b     8.58212
_cell_length_c     8.58212
_cell_angle_alpha  33.57676
_cell_angle_beta   33.57676
_cell_angle_gamma  33.57676
_cell_volume       172.21634
_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 0.25127 0.25127 0.25127 1.00000
  Tb2 Tb 0.74873 0.74873 0.74873 1.00000
  Cd1 Cd 0.50000 0.50000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.62349 0.62349 0.62349 1.00000
  Ag2 Ag 0.12529 0.12529 0.12529 1.00000
  Ag3 Ag 0.87471 0.87471 0.87471 1.00000
  Ag4 Ag 0.37651 0.37651 0.37651 1.00000
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