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Tb(Y5Tm2)2

Alexandria ALEX

Alex-ID: agm005998211 · Space group: I4/m (#87)

Basic Information

Formula
Tb(Y5Tm2)2
Alex-ID
agm005998211
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
562.37
ų
Cell a
7.6604
Å
Cell b
9.3852
Å
Cell c
9.3852
Å
α angle
80.41
°
β angle
65.91
°
γ angle
65.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(Y5Tm2)2
Tb
1.00 · 6.7%
Y
10.00 · 66.7%
Tm
4.00 · 26.7%

Energy & Stability

Energy above hull
0.7334
eV/atom
Formation energy
0.7266
eV/atom
Corrected total energy
-76.2501
eV
Raw total energy
-76.2501
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.3495
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

Tb5Y Y5Tm YTm2

Computed at

2023-08-08 18:29:39.547292

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: agm005998211).

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 agm005998211
data_agm005998211
_cell_length_a     7.66038
_cell_length_b     9.38523
_cell_length_c     9.38523
_cell_angle_alpha  80.41256
_cell_angle_beta   65.91392
_cell_angle_gamma  65.91393
_cell_volume       562.36544
_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 0.25000 0.50000 0.50000 1.00000
  Y2 Y 0.64847 0.30052 0.90044 1.00000
  Y3 Y 0.05100 0.09956 0.30052 1.00000
  Y4 Y 0.45108 0.90044 0.69948 1.00000
  Y5 Y 0.84944 0.69948 0.09956 1.00000
  Y6 Y 0.35153 0.69948 0.09956 1.00000
  Y7 Y 0.75000 0.50000 0.50000 1.00000
  Y8 Y 0.15056 0.30052 0.90044 1.00000
  Y9 Y 0.54892 0.09956 0.30052 1.00000
  Y10 Y 0.94900 0.90044 0.69948 1.00000
  Tm1 Tm 0.40018 0.79896 0.40068 1.00000
  Tm2 Tm 0.80086 0.59932 0.79896 1.00000
  Tm3 Tm 0.19914 0.40068 0.20104 1.00000
  Tm4 Tm 0.59982 0.20104 0.59932 1.00000
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