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Tb2DyYTm5

Alexandria ALEX

Alex-ID: agm005154392 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
Tb2DyYTm5
Alex-ID
agm005154392
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
563.74
ų
Cell a
8.7025
Å
Cell b
8.7025
Å
Cell c
9.6580
Å
α angle
116.78
°
β angle
116.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2DyYTm5
Tb
4.00 · 22.2%
Dy
2.00 · 11.1%
Y
2.00 · 11.1%
Tm
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2993
eV/atom
Formation energy
0.2920
eV/atom
Corrected total energy
-80.1210
eV
Raw total energy
-80.1210
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.8162
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC2D5_275_spg140

Decomposition

DyTm5 Tb5Dy YTm2

Computed at

2023-01-19 21:53:20.721143

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: agm005154392).

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 agm005154392
data_agm005154392
_cell_length_a     8.70251
_cell_length_b     8.70251
_cell_length_c     9.65795
_cell_angle_alpha  116.77807
_cell_angle_beta   116.77807
_cell_angle_gamma  90.00000
_cell_volume       563.74163
_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 0.11499 0.38501 0.00000 1.00000
  Tb2 Tb 0.61499 0.11499 0.00000 1.00000
  Tb3 Tb 0.38501 0.88501 1.00000 1.00000
  Tb4 Tb 0.88501 0.61499 0.00000 1.00000
  Dy1 Dy 0.25000 0.75000 0.50000 1.00000
  Dy2 Dy 0.75000 0.25000 0.50000 1.00000
  Y1 Y 0.25000 0.25000 0.50000 1.00000
  Y2 Y 0.75000 0.75000 0.50000 1.00000
  Tm1 Tm 0.92845 0.42845 0.27052 1.00000
  Tm2 Tm 0.65793 0.15793 0.72948 1.00000
  Tm3 Tm 0.07155 0.57155 0.72948 1.00000
  Tm4 Tm 0.15793 0.07155 0.72948 1.00000
  Tm5 Tm 0.57155 0.65793 0.72948 1.00000
  Tm6 Tm 0.84207 0.92845 0.27052 1.00000
  Tm7 Tm 0.42845 0.34207 0.27052 1.00000
  Tm8 Tm 0.34207 0.84207 0.27052 1.00000
  Tm9 Tm 0.50000 0.50000 0.00000 1.00000
  Tm10 Tm 0.00000 0.00000 0.00000 1.00000
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