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Tb4Y5Er4

Alexandria ALEX

Alex-ID: agm005713422 · Space group: I4/m (#87)

Basic Information

Formula
Tb4Y5Er4
Alex-ID
agm005713422
Elements
3
Sites
13
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
410.34
ų
Cell a
5.0089
Å
Cell b
9.3912
Å
Cell c
9.3912
Å
α angle
85.92
°
β angle
74.53
°
γ angle
74.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Y5Er4
Tb
4.00 · 30.8%
Y
5.00 · 38.5%
Er
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0272
eV/atom
Formation energy
0.0215
eV/atom
Corrected total energy
-68.8161
eV
Raw total energy
-68.8161
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.2143
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B4C5_12_spg87

Decomposition

Tb3(YEr2)2 Tb5Y Y5Er

Computed at

2023-07-01 02:07:42.859860

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: agm005713422).

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 agm005713422
data_agm005713422
_cell_length_a     5.00891
_cell_length_b     9.39118
_cell_length_c     9.39117
_cell_angle_alpha  85.92174
_cell_angle_beta   74.53307
_cell_angle_gamma  74.53308
_cell_volume       410.33958
_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 0.92352 0.46064 0.69231 1.00000
  Tb2 Tb 0.61583 0.30769 0.46064 1.00000
  Tb3 Tb 0.07648 0.53936 0.30769 1.00000
  Tb4 Tb 0.38417 0.69231 0.53936 1.00000
  Y1 Y 0.69282 0.84558 0.76878 1.00000
  Y2 Y 0.30718 0.15442 0.23122 1.00000
  Y3 Y 0.00000 0.00000 0.00000 1.00000
  Y4 Y 0.53840 0.76878 0.15442 1.00000
  Y5 Y 0.46160 0.23122 0.84558 1.00000
  Er1 Er 0.76858 0.38614 0.07670 1.00000
  Er2 Er 0.23142 0.61386 0.92330 1.00000
  Er3 Er 0.84528 0.92330 0.38614 1.00000
  Er4 Er 0.15472 0.07670 0.61386 1.00000
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