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Tb3(CdAu)2

Alexandria ALEX

Alex-ID: agm005561663 · Space group: Cmmm (#65)

Basic Information

Formula
Tb3(CdAu)2
Alex-ID
agm005561663
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
174.80
ų
Cell a
4.0899
Å
Cell b
3.6935
Å
Cell c
11.7507
Å
α angle
90.00
°
β angle
79.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(CdAu)2
Tb
3.00 · 42.9%
Cd
2.00 · 28.6%
Au
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0762
eV/atom
Formation energy
-0.5601
eV/atom
Corrected total energy
-26.2192
eV
Raw total energy
-26.2192
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3596
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

A2B2C3_150_spg65

Decomposition

TbCd2 TbAu

Computed at

2023-06-05 05:31:59.899447

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: agm005561663).

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 agm005561663
data_agm005561663
_cell_length_a     4.08994
_cell_length_b     3.69354
_cell_length_c     11.75069
_cell_angle_alpha  90.00000
_cell_angle_beta   79.97779
_cell_angle_gamma  90.00000
_cell_volume       174.80150
_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 0.83867 0.00000 0.32265 1.00000
  Tb2 Tb 0.00000 0.00000 0.00000 1.00000
  Tb3 Tb 0.16133 0.00000 0.67735 1.00000
  Cd1 Cd 0.57713 0.50000 0.84574 1.00000
  Cd2 Cd 0.42287 0.50000 0.15426 1.00000
  Au1 Au 0.70892 0.50000 0.58217 1.00000
  Au2 Au 0.29108 0.50000 0.41783 1.00000
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