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Tb7Y3Er

Alexandria ALEX

Alex-ID: agm005962893 · Space group: P2/m (#10)

Basic Information

Formula
Tb7Y3Er
Alex-ID
agm005962893
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
360.49
ų
Cell a
5.5420
Å
Cell b
9.9330
Å
Cell c
8.9459
Å
α angle
106.45
°
β angle
128.30
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb7Y3Er
Tb
7.00 · 63.6%
Y
3.00 · 27.3%
Er
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1507
eV/atom
Formation energy
0.1458
eV/atom
Corrected total energy
-54.7745
eV
Raw total energy
-54.7745
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.5788
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C7_250_spg10

Decomposition

Tb3(YEr2)2 Tb5Y Y5Er

Computed at

2023-08-14 00:24:21.645598

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: agm005962893).

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 agm005962893
data_agm005962893
_cell_length_a     5.54203
_cell_length_b     9.93298
_cell_length_c     8.94586
_cell_angle_alpha  106.44795
_cell_angle_beta   128.29715
_cell_angle_gamma  89.98450
_cell_volume       360.48827
_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 0.91215 0.82970 0.91217 1.00000
  Tb2 Tb 0.85401 0.70712 0.35405 1.00000
  Tb3 Tb 0.68153 0.35913 0.18153 1.00000
  Tb4 Tb 0.31847 0.64087 0.81847 1.00000
  Tb5 Tb 0.50000 0.00000 0.50000 1.00000
  Tb6 Tb 0.14599 0.29288 0.64595 1.00000
  Tb7 Tb 0.08785 0.17030 0.08783 1.00000
  Y1 Y 0.27998 0.00144 0.78014 1.00000
  Y2 Y 0.00000 0.50000 0.00000 1.00000
  Y3 Y 0.72002 0.99856 0.21986 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
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