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Tb2YEr12

Alexandria ALEX

Alex-ID: agm005776512 · Space group: P4/nbm (#125)

Alexandria Database API

Basic Information

Formula
Tb2YEr12
Alex-ID
agm005776512
Elements
3
Sites
30
Space group
P4/nbm (#125)
Crystal system
tetragonal
Volume
1,001.16
ų
Cell a
6.3842
Å
Cell b
6.3842
Å
Cell c
24.5636
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2YEr12
Tb
4.00 · 13.3%
Y
2.00 · 6.7%
Er
24.00 · 80.0%

Energy & Stability

Energy above hull
0.3849
eV/atom
Formation energy
0.3799
eV/atom
Corrected total energy
-129.5662
eV
Raw total energy
-129.5662
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
53.8690
Total magnetisation
1.8548
μB

Additional Information

Prototype ID

AB2C12_68_spg125

Decomposition

TbEr8 YEr5 TbEr2

Computed at

2023-07-23 16:54:44.726621

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: agm005776512).

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 agm005776512
data_agm005776512
_cell_length_a     6.38420
_cell_length_b     6.38420
_cell_length_c     24.56356
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1001.16143
_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 0.26783 1.00000
  Tb2 Tb 0.00000 0.50000 0.26783 1.00000
  Tb3 Tb 0.00000 0.50000 0.73217 1.00000
  Tb4 Tb 0.50000 0.00000 0.73217 1.00000
  Y1 Y 0.50000 0.00000 0.00000 1.00000
  Y2 Y 0.00000 0.50000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.78603 1.00000
  Er2 Er 0.00000 0.00000 0.78603 1.00000
  Er3 Er 0.75072 0.74928 0.88695 1.00000
  Er4 Er 0.25072 0.75072 0.88695 1.00000
  Er5 Er 0.00000 0.00000 0.33902 1.00000
  Er6 Er 0.24928 0.74928 0.11305 1.00000
  Er7 Er 0.83108 0.33108 0.56094 1.00000
  Er8 Er 0.50000 0.50000 0.33902 1.00000
  Er9 Er 0.24928 0.25072 0.88695 1.00000
  Er10 Er 0.74928 0.75072 0.11305 1.00000
  Er11 Er 0.33108 0.16892 0.56094 1.00000
  Er12 Er 0.66892 0.16892 0.43906 1.00000
  Er13 Er 0.00000 0.00000 0.66098 1.00000
  Er14 Er 0.16892 0.33108 0.43906 1.00000
  Er15 Er 0.25072 0.24928 0.11305 1.00000
  Er16 Er 0.83108 0.66892 0.43906 1.00000
  Er17 Er 0.66892 0.83108 0.56094 1.00000
  Er18 Er 0.00000 0.00000 0.21397 1.00000
  Er19 Er 0.16892 0.66892 0.56094 1.00000
  Er20 Er 0.50000 0.50000 0.66098 1.00000
  Er21 Er 0.74928 0.24928 0.88695 1.00000
  Er22 Er 0.50000 0.50000 0.21397 1.00000
  Er23 Er 0.33108 0.83108 0.43906 1.00000
  Er24 Er 0.75072 0.25072 0.11305 1.00000
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