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Tb4Cd2IrRu

Alexandria ALEX

Alex-ID: agm033018878 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Tb4Cd2IrRu
Alex-ID
agm033018878
Elements
4
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
187.16
ų
Cell a
3.5251
Å
Cell b
6.9252
Å
Cell c
7.6667
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Cd2IrRu
Tb
4.00 · 50.0%
Cd
2.00 · 25.0%
Ir
1.00 · 12.5%
Ru
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0107
eV/atom
Formation energy
-0.4880
eV/atom
Corrected total energy
-42.4169
eV
Raw total energy
-42.4169
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0364
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_467_spg10

Decomposition

Tb5Ir3 Tb2CdRu TbCd2 TbRu2

Computed at

2024-12-29 22:14:20

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: agm033018878).

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 agm033018878
data_agm033018878
_cell_length_a     3.52514
_cell_length_b     6.92519
_cell_length_c     7.66672
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       187.16156
_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 0.50000 0.74960 0.21722 1.00000
  Tb2 Tb 0.50000 0.25040 0.78278 1.00000
  Tb3 Tb 0.50000 0.74960 0.78278 1.00000
  Tb4 Tb 0.50000 0.25040 0.21722 1.00000
  Cd1 Cd 0.00000 0.50000 0.50000 1.00000
  Cd2 Cd 0.00000 0.00000 0.50000 1.00000
  Ir1 Ir 0.00000 0.50000 0.00000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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