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Tb2Cd3Ga

Alexandria ALEX

Alex-ID: agm005809678 · Space group: Imm2 (#44)

Basic Information

Formula
Tb2Cd3Ga
Alex-ID
agm005809678
Elements
3
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
150.32
ų
Cell a
4.8657
Å
Cell b
3.6219
Å
Cell c
9.0528
Å
α angle
101.54
°
β angle
105.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Cd3Ga
Tb
2.00 · 33.3%
Cd
3.00 · 50.0%
Ga
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1680
eV/atom
Formation energy
-0.2636
eV/atom
Corrected total energy
-16.6460
eV
Raw total energy
-16.6460
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2418
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_55_spg44

Decomposition

Tb3(Cd2Ga)2 TbCd2

Computed at

2023-08-18 01:13:08.301860

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: agm005809678).

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 agm005809678
data_agm005809678
_cell_length_a     4.86574
_cell_length_b     3.62187
_cell_length_c     9.05281
_cell_angle_alpha  101.53936
_cell_angle_beta   105.58944
_cell_angle_gamma  90.00000
_cell_volume       150.31871
_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 0.11486 0.11486 0.22971 1.00000
  Tb2 Tb 0.89603 0.39603 0.79207 1.00000
  Cd1 Cd 0.71282 0.71282 0.42565 1.00000
  Cd2 Cd 0.55021 0.55021 0.10042 1.00000
  Cd3 Cd 0.28652 0.78652 0.57303 1.00000
  Ga1 Ga 0.43956 0.93956 0.87912 1.00000
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