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TbCdAu

Alexandria ALEX

Alex-ID: agm017175219 · Space group: P2_1/m (#11)

Basic Information

Formula
TbCdAu
Alex-ID
agm017175219
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
419.13
ų
Cell a
7.7883
Å
Cell b
3.9735
Å
Cell c
13.5460
Å
α angle
90.00
°
β angle
88.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCdAu
Tb
6.00 · 33.3%
Cd
6.00 · 33.3%
Au
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0168
eV/atom
Formation energy
-0.6420
eV/atom
Corrected total energy
-64.5553
eV
Raw total energy
-64.5553
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0276
eV
DOS at Fermi level
10.3978
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_268_spg11

Decomposition

TbCdAu

Computed at

2025-01-20 14:23:20

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: agm017175219).

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 agm017175219
data_agm017175219
_cell_length_a     7.78831
_cell_length_b     3.97354
_cell_length_c     13.54603
_cell_angle_alpha  90.00000
_cell_angle_beta   88.88124
_cell_angle_gamma  90.00000
_cell_volume       419.13138
_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 0.06105 0.75000 0.12221 1.00000
  Tb2 Tb 0.43530 0.25000 0.78517 1.00000
  Tb3 Tb 0.56470 0.75000 0.21483 1.00000
  Tb4 Tb 0.15985 0.75000 0.41384 1.00000
  Tb5 Tb 0.93895 0.25000 0.87779 1.00000
  Tb6 Tb 0.84015 0.25000 0.58616 1.00000
  Cd1 Cd 0.50085 0.25000 0.41267 1.00000
  Cd2 Cd 0.37829 0.25000 0.04488 1.00000
  Cd3 Cd 0.10688 0.75000 0.71123 1.00000
  Cd4 Cd 0.62171 0.75000 0.95512 1.00000
  Cd5 Cd 0.89312 0.25000 0.28877 1.00000
  Cd6 Cd 0.49915 0.75000 0.58733 1.00000
  Au1 Au 0.22730 0.25000 0.57497 1.00000
  Au2 Au 0.73448 0.75000 0.75078 1.00000
  Au3 Au 0.22872 0.75000 0.91430 1.00000
  Au4 Au 0.77270 0.75000 0.42503 1.00000
  Au5 Au 0.77128 0.25000 0.08570 1.00000
  Au6 Au 0.26552 0.25000 0.24922 1.00000
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