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TbYTm5Th2

Alexandria ALEX

Alex-ID: agm005176223 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
TbYTm5Th2
Alex-ID
agm005176223
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
579.53
ų
Cell a
8.7197
Å
Cell b
8.7197
Å
Cell c
9.8037
Å
α angle
116.41
°
β angle
116.41
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbYTm5Th2
Tb
2.00 · 11.1%
Y
2.00 · 11.1%
Tm
10.00 · 55.6%
Th
4.00 · 22.2%

Energy & Stability

Energy above hull
0.3590
eV/atom
Formation energy
0.3449
eV/atom
Corrected total energy
-90.3879
eV
Raw total energy
-90.3879
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
24.5133
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

Tb5Y Y5Tm YTm2 Tm2Th

Computed at

2023-01-19 22:06:21.357711

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: agm005176223).

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 agm005176223
data_agm005176223
_cell_length_a     8.71973
_cell_length_b     8.71973
_cell_length_c     9.80368
_cell_angle_alpha  116.40524
_cell_angle_beta   116.40524
_cell_angle_gamma  90.00000
_cell_volume       579.53023
_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 0.25000 0.75000 0.50000 1.00000
  Tb2 Tb 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 0.93016 0.43016 0.27964 1.00000
  Tm2 Tm 0.65052 0.15052 0.72036 1.00000
  Tm3 Tm 0.06984 0.56984 0.72036 1.00000
  Tm4 Tm 0.15052 0.06984 0.72036 1.00000
  Tm5 Tm 0.56984 0.65052 0.72036 1.00000
  Tm6 Tm 0.84948 0.93016 0.27964 1.00000
  Tm7 Tm 0.43016 0.34948 0.27964 1.00000
  Tm8 Tm 0.34948 0.84948 0.27964 1.00000
  Tm9 Tm 0.50000 0.50000 0.00000 1.00000
  Tm10 Tm 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.11929 0.38071 0.00000 1.00000
  Th2 Th 0.61929 0.11929 1.00000 1.00000
  Th3 Th 0.38071 0.88071 0.00000 1.00000
  Th4 Th 0.88071 0.61929 0.00000 1.00000
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