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Tb2YEr4

Alexandria ALEX

Alex-ID: agm040255149 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Tb2YEr4
Alex-ID
agm040255149
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
219.50
ų
Cell a
20.1630
Å
Cell b
20.1630
Å
Cell c
20.1630
Å
α angle
10.11
°
β angle
10.11
°
γ angle
10.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2YEr4
Tb
2.00 · 28.6%
Y
1.00 · 14.3%
Er
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0671
eV/atom
Formation energy
0.0616
eV/atom
Corrected total energy
-33.5476
eV
Raw total energy
-33.5476
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
17.6502
Total magnetisation
-0.0142
μB

Additional Information

Prototype ID

AB2C4_507_spg12

Decomposition

Tb5Er4 Tb3(YEr2)2 YEr5

Computed at

2025-05-18 22:31:40

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: agm040255149).

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 agm040255149
data_agm040255149
_cell_length_a     20.16305
_cell_length_b     20.16305
_cell_length_c     20.16305
_cell_angle_alpha  10.11422
_cell_angle_beta   10.11422
_cell_angle_gamma  10.11422
_cell_volume       219.49748
_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 0.57105 0.57105 0.57105 1.00000
  Tb2 Tb 0.42895 0.42895 0.42895 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.85690 0.85690 0.85690 1.00000
  Er2 Er 0.71471 0.71471 0.71471 1.00000
  Er3 Er 0.28529 0.28529 0.28529 1.00000
  Er4 Er 0.14310 0.14310 0.14310 1.00000
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