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Tb2YErRh4

Alexandria ALEX

Alex-ID: agm033255170 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Tb2YErRh4
Alex-ID
agm033255170
Elements
4
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
161.30
ų
Cell a
3.3773
Å
Cell b
6.7511
Å
Cell c
7.0743
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2YErRh4
Tb
2.00 · 25.0%
Y
1.00 · 12.5%
Er
1.00 · 12.5%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0185
eV/atom
Formation energy
-0.8588
eV/atom
Corrected total energy
-56.5669
eV
Raw total energy
-56.5669
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
3.8278
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_847_spg6

Decomposition

Tb2YRh3 TbEr2Rh3 YEr2Rh3

Computed at

2024-11-03 06:54:30.182438

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: agm033255170).

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 agm033255170
data_agm033255170
_cell_length_a     3.37727
_cell_length_b     6.75112
_cell_length_c     7.07428
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       161.29611
_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 0.50000 0.50000 1.00000
  Tb2 Tb 0.50000 0.50000 0.00000 1.00000
  Y1 Y 0.50000 0.00000 0.50000 1.00000
  Er1 Er 0.50000 0.00000 0.00000 1.00000
  Rh1 Rh 0.00000 0.24863 0.24691 1.00000
  Rh2 Rh 0.00000 0.75137 0.75309 1.00000
  Rh3 Rh 0.00000 0.24863 0.75309 1.00000
  Rh4 Rh 0.00000 0.75137 0.24691 1.00000
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