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Tb2Cd3Ag

Alexandria ALEX

Alex-ID: agm033983949 · Space group: Pmma (#51)

Basic Information

Formula
Tb2Cd3Ag
Alex-ID
agm033983949
Elements
3
Sites
12
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
287.24
ų
Cell a
4.9652
Å
Cell b
6.7348
Å
Cell c
8.5898
Å
α angle
90.00
°
β angle
89.96
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Cd3Ag
Tb
4.00 · 33.3%
Cd
6.00 · 50.0%
Ag
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0183
eV/atom
Formation energy
-0.3016
eV/atom
Corrected total energy
-33.3925
eV
Raw total energy
-33.3925
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9496
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

AB2C3_1962_spg11

Decomposition

TbCdAg TbCd2

Computed at

2025-04-14 23:11:39

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: agm033983949).

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 agm033983949
data_agm033983949
_cell_length_a     4.96519
_cell_length_b     6.73480
_cell_length_c     8.58981
_cell_angle_alpha  90.00000
_cell_angle_beta   89.95968
_cell_angle_gamma  90.00000
_cell_volume       287.23955
_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 0.00000 0.50000 0.50000 1.00000
  Tb2 Tb 0.00000 0.00000 0.50000 1.00000
  Tb3 Tb 0.50000 0.50000 0.00000 1.00000
  Tb4 Tb 0.50000 0.00000 0.00000 1.00000
  Cd1 Cd 0.50001 0.25000 0.66599 1.00000
  Cd2 Cd 0.49999 0.75000 0.33401 1.00000
  Cd3 Cd 0.00002 0.75000 0.16381 1.00000
  Cd4 Cd 0.99998 0.25000 0.83619 1.00000
  Cd5 Cd 0.50009 0.25000 0.33075 1.00000
  Cd6 Cd 0.49991 0.75000 0.66925 1.00000
  Ag1 Ag 0.99987 0.75000 0.83292 1.00000
  Ag2 Ag 0.00013 0.25000 0.16708 1.00000
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