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Tb3ErRh3

Alexandria ALEX

Alex-ID: agm003545806 · Space group: Cmmm (#65)

Basic Information

Formula
Tb3ErRh3
Alex-ID
agm003545806
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
322.31
ų
Cell a
6.9241
Å
Cell b
6.9241
Å
Cell c
6.7240
Å
α angle
90.01
°
β angle
90.01
°
γ angle
88.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3ErRh3
Tb
6.00 · 42.9%
Er
2.00 · 14.3%
Rh
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0960
eV/atom
Formation energy
-0.7148
eV/atom
Corrected total energy
-91.0349
eV
Raw total energy
-91.0349
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
6.8402
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

Tb5Rh3 TbEr2Rh3

Computed at

2022-04-04 07:59:00.702620

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: agm003545806).

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 agm003545806
data_agm003545806
_cell_length_a     6.92410
_cell_length_b     6.92410
_cell_length_c     6.72397
_cell_angle_alpha  90.00710
_cell_angle_beta   90.00710
_cell_angle_gamma  88.92172
_cell_volume       322.31116
_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 0.75350 0.75350 0.50020 1.00000
  Tb2 Tb 0.24519 0.75481 0.50000 1.00000
  Tb3 Tb 0.75481 0.24519 0.50000 1.00000
  Tb4 Tb 0.25594 0.74406 0.00000 1.00000
  Tb5 Tb 0.74406 0.25594 0.00000 1.00000
  Tb6 Tb 0.24650 0.24650 0.49980 1.00000
  Er1 Er 0.76501 0.76501 0.00017 1.00000
  Er2 Er 0.23499 0.23499 0.99983 1.00000
  Rh1 Rh 0.00003 0.00003 0.24974 1.00000
  Rh2 Rh 0.99993 0.50003 0.75275 1.00000
  Rh3 Rh 0.50003 0.99993 0.75275 1.00000
  Rh4 Rh 0.00007 0.49997 0.24725 1.00000
  Rh5 Rh 0.49997 0.00007 0.24725 1.00000
  Rh6 Rh 0.99997 0.99997 0.75026 1.00000
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