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Tb5PrDy2Tm

Alexandria ALEX

Alex-ID: agm005148175 · Space group: I4/mcm (#140)

Basic Information

Formula
Tb5PrDy2Tm
Alex-ID
agm005148175
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
595.24
ų
Cell a
9.0804
Å
Cell b
9.0804
Å
Cell c
9.6614
Å
α angle
118.03
°
β angle
118.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5PrDy2Tm
Tb
10.00 · 55.6%
Pr
2.00 · 11.1%
Dy
4.00 · 22.2%
Tm
2.00 · 11.1%

Energy & Stability

Energy above hull
0.3037
eV/atom
Formation energy
0.2974
eV/atom
Corrected total energy
-77.8957
eV
Raw total energy
-77.8957
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
25.0266
Total magnetisation
-0.0010
μB

Additional Information

Prototype ID

ABC2D5_275_spg140

Decomposition

TbDy5 Tb5Dy Tb2Pr3Dy DyTm5

Computed at

2023-01-19 13:54:29.757971

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: agm005148175).

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 agm005148175
data_agm005148175
_cell_length_a     9.08038
_cell_length_b     9.08038
_cell_length_c     9.66138
_cell_angle_alpha  118.02988
_cell_angle_beta   118.02988
_cell_angle_gamma  90.00000
_cell_volume       595.23909
_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 0.92652 0.42652 0.26138 1.00000
  Tb2 Tb 0.66514 0.16514 0.73862 1.00000
  Tb3 Tb 0.07348 0.57348 0.73862 1.00000
  Tb4 Tb 0.16514 0.07348 0.73862 1.00000
  Tb5 Tb 0.57348 0.66514 0.73862 1.00000
  Tb6 Tb 0.83486 0.92652 0.26138 1.00000
  Tb7 Tb 0.42652 0.33486 0.26138 1.00000
  Tb8 Tb 0.33486 0.83486 0.26138 1.00000
  Tb9 Tb 0.50000 0.50000 0.00000 1.00000
  Tb10 Tb 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.25000 0.25000 0.50000 1.00000
  Pr2 Pr 0.75000 0.75000 0.50000 1.00000
  Dy1 Dy 0.11098 0.38902 0.00000 1.00000
  Dy2 Dy 0.61098 0.11098 0.00000 1.00000
  Dy3 Dy 0.38902 0.88902 1.00000 1.00000
  Dy4 Dy 0.88902 0.61098 0.00000 1.00000
  Tm1 Tm 0.25000 0.75000 0.50000 1.00000
  Tm2 Tm 0.75000 0.25000 0.50000 1.00000
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