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Tb(ErRh)3

Alexandria ALEX

Alex-ID: agm003545807 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Tb(ErRh)3
Alex-ID
agm003545807
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
315.82
ų
Cell a
6.8858
Å
Cell b
6.8857
Å
Cell c
6.6620
Å
α angle
90.01
°
β angle
90.01
°
γ angle
91.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(ErRh)3
Tb
2.00 · 14.3%
Er
6.00 · 42.9%
Rh
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0868
eV/atom
Formation energy
-0.7526
eV/atom
Corrected total energy
-91.2873
eV
Raw total energy
-91.2873
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0130
eV
DOS at Fermi level
6.0903
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

Er5Rh3 Tb5Rh3 TbEr5Rh6

Computed at

2022-04-04 07:13:04.957145

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: agm003545807).

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 agm003545807
data_agm003545807
_cell_length_a     6.88576
_cell_length_b     6.88574
_cell_length_c     6.66200
_cell_angle_alpha  90.01141
_cell_angle_beta   90.01132
_cell_angle_gamma  91.02467
_cell_volume       315.81845
_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 0.74370 0.74370 0.99970 1.00000
  Tb2 Tb 0.25630 0.25630 0.00030 1.00000
  Er1 Er 0.75542 0.75542 0.49973 1.00000
  Er2 Er 0.24594 0.75406 0.50000 1.00000
  Er3 Er 0.75406 0.24594 0.50000 1.00000
  Er4 Er 0.23614 0.76386 1.00000 1.00000
  Er5 Er 0.76386 0.23614 0.00000 1.00000
  Er6 Er 0.24458 0.24458 0.50027 1.00000
  Rh1 Rh 0.99990 0.99990 0.25176 1.00000
  Rh2 Rh 0.99996 0.50000 0.74825 1.00000
  Rh3 Rh 0.50000 0.99996 0.74825 1.00000
  Rh4 Rh 0.00004 0.50000 0.25175 1.00000
  Rh5 Rh 0.50000 0.00004 0.25175 1.00000
  Rh6 Rh 0.00010 0.00010 0.74824 1.00000
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