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Tb(Er3Rh)2

Alexandria ALEX

Alex-ID: agm005646733 · Space group: C2/m (#12)

Basic Information

Formula
Tb(Er3Rh)2
Alex-ID
agm005646733
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
241.13
ų
Cell a
3.7110
Å
Cell b
8.1260
Å
Cell c
8.4747
Å
α angle
80.77
°
β angle
77.35
°
γ angle
76.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(Er3Rh)2
Tb
1.00 · 11.1%
Er
6.00 · 66.7%
Rh
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0740
eV/atom
Formation energy
-0.4193
eV/atom
Corrected total energy
-50.4858
eV
Raw total energy
-50.4858
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5676
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1813_spg12

Decomposition

Er3Rh Tb

Computed at

2023-07-09 07:09:58.254943

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: agm005646733).

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 agm005646733
data_agm005646733
_cell_length_a     3.71096
_cell_length_b     8.12600
_cell_length_c     8.47475
_cell_angle_alpha  80.76976
_cell_angle_beta   77.35308
_cell_angle_gamma  76.80071
_cell_volume       241.12525
_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 0.50000 0.50000 1.00000
  Er1 Er 0.01995 0.14889 0.81122 1.00000
  Er2 Er 0.27393 0.33703 0.11510 1.00000
  Er3 Er 0.72607 0.66297 0.88490 1.00000
  Er4 Er 0.30560 0.83508 0.55372 1.00000
  Er5 Er 0.69440 0.16492 0.44628 1.00000
  Er6 Er 0.98005 0.85111 0.18878 1.00000
  Rh1 Rh 0.40192 0.42477 0.77139 1.00000
  Rh2 Rh 0.59808 0.57523 0.22861 1.00000
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