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TbY7Er3

Alexandria ALEX

Alex-ID: agm005962912 · Space group: P2/m (#10)

Basic Information

Formula
TbY7Er3
Alex-ID
agm005962912
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
358.56
ų
Cell a
8.8632
Å
Cell b
9.9524
Å
Cell c
5.5340
Å
α angle
89.99
°
β angle
128.64
°
γ angle
105.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbY7Er3
Tb
1.00 · 9.1%
Y
7.00 · 63.6%
Er
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1523
eV/atom
Formation energy
0.1461
eV/atom
Corrected total energy
-61.9549
eV
Raw total energy
-61.9549
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
19.5923
Total magnetisation
0.0071
μB

Additional Information

Prototype ID

AB3C7_250_spg10

Decomposition

Tb3(YEr2)2 YEr5 Y5Er

Computed at

2023-08-14 00:41:14.268550

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: agm005962912).

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 agm005962912
data_agm005962912
_cell_length_a     8.86319
_cell_length_b     9.95245
_cell_length_c     5.53404
_cell_angle_alpha  89.98930
_cell_angle_beta   128.64250
_cell_angle_gamma  105.40947
_cell_volume       358.55932
_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 0.50000 0.50000 1.00000
  Y1 Y 0.91925 0.83088 0.91929 1.00000
  Y2 Y 0.82085 0.63906 0.32090 1.00000
  Y3 Y 0.64593 0.28938 0.14605 1.00000
  Y4 Y 0.35407 0.71062 0.85395 1.00000
  Y5 Y 0.50000 0.00000 0.50000 1.00000
  Y6 Y 0.17915 0.36094 0.67910 1.00000
  Y7 Y 0.08075 0.16912 0.08071 1.00000
  Er1 Er 0.22206 0.00161 0.72215 1.00000
  Er2 Er 0.00000 0.50000 0.00000 1.00000
  Er3 Er 0.77794 0.99839 0.27785 1.00000
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