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Tb5Y4

Alexandria ALEX

Alex-ID: agm009987342 · Space group: C2/m (#12)

Basic Information

Formula
Tb5Y4
Alex-ID
agm009987342
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
288.29
ų
Cell a
6.1773
Å
Cell b
6.1773
Å
Cell c
10.6856
Å
α angle
73.25
°
β angle
73.25
°
γ angle
48.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Y4
Tb
5.00 · 55.6%
Y
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0239
eV/atom
Formation energy
0.0196
eV/atom
Corrected total energy
-48.8376
eV
Raw total energy
-48.8376
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.4221
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_773_spg12

Decomposition

Tb2Y7 Tb5Y

Computed at

2024-05-10 20:31:23.327263

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: agm009987342).

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 agm009987342
data_agm009987342
_cell_length_a     6.17733
_cell_length_b     6.17733
_cell_length_c     10.68560
_cell_angle_alpha  73.25330
_cell_angle_beta   73.25330
_cell_angle_gamma  48.16878
_cell_volume       288.29451
_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 0.33410 0.33410 0.72204 1.00000
  Tb2 Tb 0.66590 0.66590 0.27796 1.00000
  Tb3 Tb 0.00001 0.00001 0.83292 1.00000
  Tb4 Tb 0.99999 0.99999 0.16708 1.00000
  Tb5 Tb 0.00000 0.00000 0.50000 1.00000
  Y1 Y 0.33355 0.33355 0.38868 1.00000
  Y2 Y 0.66645 0.66645 0.61132 1.00000
  Y3 Y 0.33334 0.33334 0.05559 1.00000
  Y4 Y 0.66666 0.66666 0.94441 1.00000
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