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Tb2(TmCd)3

Alexandria ALEX

Alex-ID: agm003329554 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Tb2(TmCd)3
Alex-ID
agm003329554
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
214.82
ų
Cell a
4.8516
Å
Cell b
4.8421
Å
Cell c
9.1446
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2(TmCd)3
Tb
2.00 · 25.0%
Tm
3.00 · 37.5%
Cd
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0717
eV/atom
Formation energy
-0.1692
eV/atom
Corrected total energy
-26.8037
eV
Raw total energy
-26.8037
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0128
eV
DOS at Fermi level
9.3023
Total magnetisation
0.3558
μB

Additional Information

Prototype ID

A2B3C3_129_spg47

Decomposition

TbTmCd Tm3Cd2 Tb2TmCd3

Computed at

2022-01-22 15:57:04.795247

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: agm003329554).

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 agm003329554
data_agm003329554
_cell_length_a     4.85159
_cell_length_b     4.84206
_cell_length_c     9.14461
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       214.82197
_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 0.00000 0.74065 1.00000
  Tb2 Tb 0.00000 0.00000 0.25935 1.00000
  Tm1 Tm 0.50000 0.50000 0.73249 1.00000
  Tm2 Tm 0.50000 0.50000 0.26751 1.00000
  Tm3 Tm 0.50000 0.00000 0.00000 1.00000
  Cd1 Cd 0.50000 0.00000 0.50000 1.00000
  Cd2 Cd 0.00000 0.50000 0.00000 1.00000
  Cd3 Cd 0.00000 0.50000 0.50000 1.00000
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