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Tb(YTm)5

Alexandria ALEX

Alex-ID: agm003672971 · Space group: Immm (#71)

Basic Information

Formula
Tb(YTm)5
Alex-ID
agm003672971
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
354.97
ų
Cell a
5.8696
Å
Cell b
9.8438
Å
Cell c
6.9109
Å
α angle
110.34
°
β angle
90.00
°
γ angle
107.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(YTm)5
Tb
1.00 · 9.1%
Y
5.00 · 45.5%
Tm
5.00 · 45.5%

Energy & Stability

Energy above hull
0.2957
eV/atom
Formation energy
0.2885
eV/atom
Corrected total energy
-56.1321
eV
Raw total energy
-56.1321
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
17.8820
Total magnetisation
0.9161
μB

Additional Information

Prototype ID

AB5C5_33_spg71

Decomposition

Tb5Y Y5Tm YTm2

Computed at

2022-04-09 18:54:21.145320

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: agm003672971).

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 agm003672971
data_agm003672971
_cell_length_a     5.86956
_cell_length_b     9.84381
_cell_length_c     6.91085
_cell_angle_alpha  110.34096
_cell_angle_beta   90.00000
_cell_angle_gamma  107.34560
_cell_volume       354.97059
_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 0.82082 0.64164 0.06661 1.00000
  Y2 Y 0.82073 0.64145 0.57446 1.00000
  Y3 Y 0.50000 0.00000 0.00000 1.00000
  Y4 Y 0.17927 0.35855 0.42554 1.00000
  Y5 Y 0.17918 0.35836 0.93339 1.00000
  Tm1 Tm 0.66816 0.33632 0.16924 1.00000
  Tm2 Tm 0.62272 0.24545 0.62414 1.00000
  Tm3 Tm 0.00000 0.00000 0.50000 1.00000
  Tm4 Tm 0.37728 0.75455 0.37586 1.00000
  Tm5 Tm 0.33184 0.66368 0.83076 1.00000
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