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Tb2ErTmRh4

Alexandria ALEX

Alex-ID: agm020797692 · Space group: P4/mmm (#123)

Basic Information

Formula
Tb2ErTmRh4
Alex-ID
agm020797692
Elements
4
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
318.57
ų
Cell a
6.8837
Å
Cell b
6.8837
Å
Cell c
6.7231
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2ErTmRh4
Tb
4.00 · 25.0%
Er
2.00 · 12.5%
Tm
2.00 · 12.5%
Rh
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0204
eV/atom
Formation energy
-0.8882
eV/atom
Corrected total energy
-109.6203
eV
Raw total energy
-109.6203
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9895
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_471_spg47

Decomposition

ErTm2Rh3 Tb2ErRh3 Tb2TmRh3

Computed at

2024-12-20 08:56:26

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: agm020797692).

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 agm020797692
data_agm020797692
_cell_length_a     6.88367
_cell_length_b     6.88367
_cell_length_c     6.72309
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       318.57283
_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 0.00000 0.00000 1.00000
  Tb2 Tb 0.00000 0.50000 0.00000 1.00000
  Tb3 Tb 0.50000 0.50000 0.00000 1.00000
  Tb4 Tb 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.00000 0.50000 0.50000 1.00000
  Er2 Er 0.50000 0.00000 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
  Tm2 Tm 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.75289 0.75289 0.74817 1.00000
  Rh2 Rh 0.75289 0.75289 0.25183 1.00000
  Rh3 Rh 0.24711 0.24711 0.74817 1.00000
  Rh4 Rh 0.24711 0.24711 0.25183 1.00000
  Rh5 Rh 0.24711 0.75289 0.74817 1.00000
  Rh6 Rh 0.75289 0.24711 0.74817 1.00000
  Rh7 Rh 0.24711 0.75289 0.25183 1.00000
  Rh8 Rh 0.75289 0.24711 0.25183 1.00000
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