Navigation

HEAS Data Platform · Materials Science Database

Tb(Er2Ru)2

Alexandria ALEX

Alex-ID: agm005891073 · Space group: P2_1/m (#11)

Basic Information

Formula
Tb(Er2Ru)2
Alex-ID
agm005891073
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
352.37
ų
Cell a
6.2879
Å
Cell b
7.8812
Å
Cell c
7.7012
Å
α angle
112.59
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(Er2Ru)2
Tb
2.00 · 14.3%
Er
8.00 · 57.1%
Ru
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0991
eV/atom
Formation energy
-0.2834
eV/atom
Corrected total energy
-86.8380
eV
Raw total energy
-86.8379
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0302
eV
DOS at Fermi level
12.3810
Total magnetisation
-0.0012
μB

Additional Information

Prototype ID

AB2C4_928_spg11

Decomposition

Tb5Ru2 Er5Ru2

Computed at

2023-10-15 16:48:47

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: agm005891073).

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 agm005891073
data_agm005891073
_cell_length_a     6.28787
_cell_length_b     7.88121
_cell_length_c     7.70117
_cell_angle_alpha  112.58665
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       352.36772
_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 0.25000 0.83594 0.97629 1.00000
  Tb2 Tb 0.75000 0.16406 0.02371 1.00000
  Er1 Er 0.50100 0.41530 0.75719 1.00000
  Er2 Er 0.25000 0.25016 0.32589 1.00000
  Er3 Er 0.75000 0.74984 0.67411 1.00000
  Er4 Er 0.99900 0.41530 0.75719 1.00000
  Er5 Er 0.75000 0.01992 0.37975 1.00000
  Er6 Er 0.00100 0.58470 0.24281 1.00000
  Er7 Er 0.49900 0.58470 0.24281 1.00000
  Er8 Er 0.25000 0.98008 0.62025 1.00000
  Ru1 Ru 0.25000 0.25946 0.97691 1.00000
  Ru2 Ru 0.75000 0.74054 0.02309 1.00000
  Ru3 Ru 0.75000 0.37471 0.41457 1.00000
  Ru4 Ru 0.25000 0.62529 0.58543 1.00000
Get direct link