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Tb5Y3Tm4

Alexandria ALEX

Alex-ID: agm027862159 · Space group: P-1 (#2)

Basic Information

Formula
Tb5Y3Tm4
Alex-ID
agm027862159
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
377.07
ų
Cell a
6.1742
Å
Cell b
7.1449
Å
Cell c
8.7933
Å
α angle
101.74
°
β angle
96.71
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Y3Tm4
Tb
5.00 · 41.7%
Y
3.00 · 25.0%
Tm
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0063
eV/atom
Formation energy
0.0001
eV/atom
Corrected total energy
-60.4357
eV
Raw total energy
-60.4357
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0125
eV
DOS at Fermi level
17.1677
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

A3B4C5_168_spg2

Decomposition

Tb5Y YTm2

Computed at

2024-11-09 07:42:32.590408

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: agm027862159).

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 agm027862159
data_agm027862159
_cell_length_a     6.17416
_cell_length_b     7.14489
_cell_length_c     8.79327
_cell_angle_alpha  101.73664
_cell_angle_beta   96.71319
_cell_angle_gamma  90.01494
_cell_volume       377.07472
_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 0.88974 0.58362 0.83587 1.00000
  Tb2 Tb 0.50000 0.00000 0.50000 1.00000
  Tb3 Tb 0.00225 0.24849 0.50087 1.00000
  Tb4 Tb 0.99775 0.75151 0.49913 1.00000
  Tb5 Tb 0.11026 0.41638 0.16413 1.00000
  Y1 Y 0.38812 0.83379 0.83552 1.00000
  Y2 Y 0.50000 0.50000 0.50000 1.00000
  Y3 Y 0.61188 0.16621 0.16448 1.00000
  Tm1 Tm 0.61032 0.66654 0.16501 1.00000
  Tm2 Tm 0.88941 0.08359 0.83370 1.00000
  Tm3 Tm 0.11059 0.91641 0.16630 1.00000
  Tm4 Tm 0.38968 0.33346 0.83499 1.00000
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