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Tb2ErPa2Rh5

Alexandria ALEX

Alex-ID: agm005144331 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Tb2ErPa2Rh5
Alex-ID
agm005144331
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
423.10
ų
Cell a
3.6022
Å
Cell b
10.8377
Å
Cell c
10.8377
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2ErPa2Rh5
Tb
4.00 · 20.0%
Er
2.00 · 10.0%
Pa
4.00 · 20.0%
Rh
10.00 · 50.0%

Energy & Stability

Energy above hull
0.2000
eV/atom
Formation energy
-0.6826
eV/atom
Corrected total energy
-152.8171
eV
Raw total energy
-152.8171
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0202
eV
DOS at Fermi level
18.4749
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

TbEr5Rh6 TbPaRh2 ErPaRh2

Computed at

2022-07-15 03:56:09.165047

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: agm005144331).

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 agm005144331
data_agm005144331
_cell_length_a     3.60217
_cell_length_b     10.83773
_cell_length_c     10.83773
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       423.09781
_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 0.67050 0.17050 1.00000
  Tb2 Tb 0.00000 0.32950 0.82950 1.00000
  Tb3 Tb 0.00000 0.17050 0.32950 1.00000
  Tb4 Tb 0.00000 0.82950 0.67050 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.00000 0.50000 0.50000 1.00000
  Pa1 Pa 0.00000 0.13731 0.63731 1.00000
  Pa2 Pa 0.00000 0.86269 0.36269 1.00000
  Pa3 Pa 0.00000 0.63731 0.86269 1.00000
  Pa4 Pa 0.00000 0.36269 0.13731 1.00000
  Rh1 Rh 0.50000 0.20344 0.04987 1.00000
  Rh2 Rh 0.50000 0.79656 0.95013 1.00000
  Rh3 Rh 0.50000 0.04987 0.79656 1.00000
  Rh4 Rh 0.50000 0.70344 0.45013 1.00000
  Rh5 Rh 0.50000 0.95013 0.20344 1.00000
  Rh6 Rh 0.50000 0.29656 0.54987 1.00000
  Rh7 Rh 0.50000 0.54987 0.70344 1.00000
  Rh8 Rh 0.50000 0.45013 0.29656 1.00000
  Rh9 Rh 0.50000 0.50000 0.00000 1.00000
  Rh10 Rh 0.50000 0.00000 0.50000 1.00000
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