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Tb2Y5Er6

Alexandria ALEX

Alex-ID: agm005653304 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Tb2Y5Er6
Alex-ID
agm005653304
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
832.85
ų
Cell a
3.5689
Å
Cell b
11.5707
Å
Cell c
20.1688
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Y5Er6
Tb
4.00 · 15.4%
Y
10.00 · 38.5%
Er
12.00 · 46.2%

Energy & Stability

Energy above hull
0.1072
eV/atom
Formation energy
0.1013
eV/atom
Corrected total energy
-135.2812
eV
Raw total energy
-135.2812
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
33.4647
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C6_66_spg55

Decomposition

Tb3(YEr2)2 YEr5 Y5Er

Computed at

2023-06-21 04:22:38.793452

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: agm005653304).

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 agm005653304
data_agm005653304
_cell_length_a     3.56885
_cell_length_b     11.57072
_cell_length_c     20.16881
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       832.85486
_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 0.33240 0.28933 1.00000
  Tb2 Tb 0.00000 0.66760 0.71067 1.00000
  Tb3 Tb 0.00000 0.83240 0.21067 1.00000
  Tb4 Tb 0.00000 0.16760 0.78933 1.00000
  Y1 Y 0.50000 0.30208 0.44945 1.00000
  Y2 Y 0.50000 0.69792 0.55055 1.00000
  Y3 Y 0.50000 0.80208 0.05055 1.00000
  Y4 Y 0.50000 0.19792 0.94945 1.00000
  Y5 Y 0.50000 0.58941 0.27400 1.00000
  Y6 Y 0.50000 0.41059 0.72600 1.00000
  Y7 Y 0.50000 0.08941 0.22600 1.00000
  Y8 Y 0.50000 0.91059 0.77400 1.00000
  Y9 Y 0.50000 0.50000 0.00000 1.00000
  Y10 Y 0.50000 0.00000 0.50000 1.00000
  Er1 Er 0.00000 0.08256 0.36804 1.00000
  Er2 Er 0.00000 0.91744 0.63196 1.00000
  Er3 Er 0.00000 0.58256 0.13196 1.00000
  Er4 Er 0.00000 0.41744 0.86804 1.00000
  Er5 Er 0.50000 0.32748 0.13519 1.00000
  Er6 Er 0.50000 0.67252 0.86481 1.00000
  Er7 Er 0.50000 0.82748 0.36481 1.00000
  Er8 Er 0.50000 0.17252 0.63519 1.00000
  Er9 Er 0.00000 0.56068 0.41974 1.00000
  Er10 Er 0.00000 0.43932 0.58026 1.00000
  Er11 Er 0.00000 0.06068 0.08026 1.00000
  Er12 Er 0.00000 0.93932 0.91974 1.00000
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