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TbYTm5

Alexandria ALEX

Alex-ID: agm003757706 · Space group: Immm (#71)

Basic Information

Formula
TbYTm5
Alex-ID
agm003757706
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
290.00
ų
Cell a
5.7348
Å
Cell b
7.8457
Å
Cell c
7.8457
Å
α angle
65.86
°
β angle
68.56
°
γ angle
68.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbYTm5
Tb
1.00 · 14.3%
Y
1.00 · 14.3%
Tm
5.00 · 71.4%

Energy & Stability

Energy above hull
1.1759
eV/atom
Formation energy
1.1689
eV/atom
Corrected total energy
-25.2707
eV
Raw total energy
-25.2707
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0062
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_428_spg71

Decomposition

Tb5Y YTm2 TbTm5

Computed at

2022-04-19 20:43:06.672869

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: agm003757706).

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 agm003757706
data_agm003757706
_cell_length_a     5.73481
_cell_length_b     7.84570
_cell_length_c     7.84570
_cell_angle_alpha  65.86396
_cell_angle_beta   68.56322
_cell_angle_gamma  68.56322
_cell_volume       290.00071
_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 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Tm1 Tm 0.50000 0.17765 0.82235 1.00000
  Tm2 Tm 0.50000 0.82235 0.17765 1.00000
  Tm3 Tm 0.74421 0.25579 0.25579 1.00000
  Tm4 Tm 0.25579 0.74421 0.74421 1.00000
  Tm5 Tm 0.00000 0.50000 0.50000 1.00000
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