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Tb(YEr6)2

Alexandria ALEX

Alex-ID: agm005776418 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Tb(YEr6)2
Alex-ID
agm005776418
Elements
3
Sites
30
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
938.17
ų
Cell a
6.6739
Å
Cell b
6.6739
Å
Cell c
23.2528
Å
α angle
87.62
°
β angle
87.62
°
γ angle
114.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(YEr6)2
Tb
2.00 · 6.7%
Y
4.00 · 13.3%
Er
24.00 · 80.0%

Energy & Stability

Energy above hull
0.0777
eV/atom
Formation energy
0.0719
eV/atom
Corrected total energy
-142.4678
eV
Raw total energy
-142.4678
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
50.2861
Total magnetisation
-0.0059
μB

Additional Information

Prototype ID

AB2C12_80_spg65

Decomposition

YEr5 TbEr2

Computed at

2023-07-20 13:34:28.419836

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: agm005776418).

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 agm005776418
data_agm005776418
_cell_length_a     6.67390
_cell_length_b     6.67391
_cell_length_c     23.25281
_cell_angle_alpha  87.62062
_cell_angle_beta   87.62090
_cell_angle_gamma  114.69871
_cell_volume       938.16517
_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 1.00000 0.00000 1.00000
  Tb2 Tb 0.00000 0.50000 1.00000 1.00000
  Y1 Y 0.42908 0.92908 0.28529 1.00000
  Y2 Y 0.92908 0.42908 0.28529 1.00000
  Y3 Y 0.07092 0.57092 0.71471 1.00000
  Y4 Y 0.57092 0.07092 0.71471 1.00000
  Er1 Er 0.29861 0.29862 0.80691 1.00000
  Er2 Er 0.79862 0.79862 0.80691 1.00000
  Er3 Er 0.51846 0.51847 0.93296 1.00000
  Er4 Er 0.28620 0.78621 0.85305 1.00000
  Er5 Er 0.91972 0.91972 0.32267 1.00000
  Er6 Er 0.21380 0.71379 0.14695 1.00000
  Er7 Er 0.85606 0.35607 0.57420 1.00000
  Er8 Er 0.41972 0.41972 0.32267 1.00000
  Er9 Er 0.01847 0.01847 0.93296 1.00000
  Er10 Er 0.98154 0.98153 0.06704 1.00000
  Er11 Er 0.36046 0.36047 0.55714 1.00000
  Er12 Er 0.64394 0.14393 0.42580 1.00000
  Er13 Er 0.08028 0.08028 0.67733 1.00000
  Er14 Er 0.13954 0.13953 0.44286 1.00000
  Er15 Er 0.48153 0.48153 0.06704 1.00000
  Er16 Er 0.63954 0.63953 0.44286 1.00000
  Er17 Er 0.86046 0.86047 0.55714 1.00000
  Er18 Er 0.20139 0.20138 0.19309 1.00000
  Er19 Er 0.35606 0.85607 0.57420 1.00000
  Er20 Er 0.58028 0.58028 0.67733 1.00000
  Er21 Er 0.78620 0.28620 0.85305 1.00000
  Er22 Er 0.70138 0.70138 0.19309 1.00000
  Er23 Er 0.14394 0.64393 0.42580 1.00000
  Er24 Er 0.71380 0.21380 0.14695 1.00000
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