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Tb2ErPa2Ru5

Alexandria ALEX

Alex-ID: agm005135359 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Tb2ErPa2Ru5
Alex-ID
agm005135359
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
413.72
ų
Cell a
3.6656
Å
Cell b
10.6238
Å
Cell c
10.6238
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2ErPa2Ru5
Tb
4.00 · 20.0%
Er
2.00 · 10.0%
Pa
4.00 · 20.0%
Ru
10.00 · 50.0%

Energy & Stability

Energy above hull
0.2454
eV/atom
Formation energy
-0.3190
eV/atom
Corrected total energy
-164.7874
eV
Raw total energy
-164.7874
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
13.1454
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

Tb2PaRu3 Er2PaRu3 PaRu

Computed at

2022-07-24 15:39:02.787701

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: agm005135359).

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 agm005135359
data_agm005135359
_cell_length_a     3.66563
_cell_length_b     10.62384
_cell_length_c     10.62384
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       413.72473
_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 0.67243 0.17243 1.00000
  Tb2 Tb 0.00000 0.32757 0.82757 1.00000
  Tb3 Tb 0.00000 0.17243 0.32757 1.00000
  Tb4 Tb 0.00000 0.82757 0.67243 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 0.13533 0.63533 1.00000
  Pa2 Pa 0.00000 0.86467 0.36467 1.00000
  Pa3 Pa 0.00000 0.63533 0.86467 1.00000
  Pa4 Pa 0.00000 0.36467 0.13533 1.00000
  Ru1 Ru 0.50000 0.20795 0.05384 1.00000
  Ru2 Ru 0.50000 0.79205 0.94616 1.00000
  Ru3 Ru 0.50000 0.05384 0.79205 1.00000
  Ru4 Ru 0.50000 0.70795 0.44616 1.00000
  Ru5 Ru 0.50000 0.94616 0.20795 1.00000
  Ru6 Ru 0.50000 0.29205 0.55384 1.00000
  Ru7 Ru 0.50000 0.55384 0.70795 1.00000
  Ru8 Ru 0.50000 0.44616 0.29205 1.00000
  Ru9 Ru 0.50000 0.50000 0.00000 1.00000
  Ru10 Ru 0.50000 0.00000 0.50000 1.00000
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