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Tb2Y5Er4

Alexandria ALEX

Alex-ID: agm003359863 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Y5Er4
Alex-ID
agm003359863
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
353.91
ų
Cell a
3.4697
Å
Cell b
8.6694
Å
Cell c
11.9714
Å
α angle
96.57
°
β angle
98.33
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Y5Er4
Tb
2.00 · 18.2%
Y
5.00 · 45.5%
Er
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1631
eV/atom
Formation energy
0.1571
eV/atom
Corrected total energy
-58.1031
eV
Raw total energy
-58.1031
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.2954
Total magnetisation
0.0017
μB

Additional Information

Prototype ID

A2B4C5_292_spg12

Decomposition

Tb3(YEr2)2 YEr5 Y5Er

Computed at

2022-02-05 20:37:21.864932

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: agm003359863).

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 agm003359863
data_agm003359863
_cell_length_a     3.46967
_cell_length_b     8.66937
_cell_length_c     11.97140
_cell_angle_alpha  96.57117
_cell_angle_beta   98.33236
_cell_angle_gamma  90.00000
_cell_volume       353.90607
_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 0.09120 0.73893 0.18240 1.00000
  Tb2 Tb 0.90880 0.26107 0.81760 1.00000
  Y1 Y 0.23149 0.82139 0.46298 1.00000
  Y2 Y 0.76851 0.17861 0.53702 1.00000
  Y3 Y 0.14047 0.12033 0.28095 1.00000
  Y4 Y 0.50000 0.00000 0.00000 1.00000
  Y5 Y 0.85953 0.87967 0.71905 1.00000
  Er1 Er 0.67567 0.47194 0.35133 1.00000
  Er2 Er 0.95439 0.63804 0.90878 1.00000
  Er3 Er 0.32433 0.52806 0.64867 1.00000
  Er4 Er 0.04561 0.36196 0.09122 1.00000
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