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Tb5(YTm6)2

Alexandria ALEX

Alex-ID: agm005656608 · Space group: P-1 (#2)

Basic Information

Formula
Tb5(YTm6)2
Alex-ID
agm005656608
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
583.86
ų
Cell a
6.0908
Å
Cell b
10.5408
Å
Cell c
12.6643
Å
α angle
133.81
°
β angle
94.68
°
γ angle
84.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5(YTm6)2
Tb
5.00 · 26.3%
Y
2.00 · 10.5%
Tm
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0318
eV/atom
Formation energy
0.0253
eV/atom
Corrected total energy
-89.2645
eV
Raw total energy
-89.2645
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.5731
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_344_spg2

Decomposition

Tb5Y YTm2 TbTm5

Computed at

2023-06-26 13:38:32.538066

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: agm005656608).

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 agm005656608
data_agm005656608
_cell_length_a     6.09083
_cell_length_b     10.54078
_cell_length_c     12.66433
_cell_angle_alpha  133.80991
_cell_angle_beta   94.68492
_cell_angle_gamma  84.42795
_cell_volume       583.85818
_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 0.26127 0.47417 0.55325 1.00000
  Tb2 Tb 0.15826 0.68447 0.13200 1.00000
  Tb3 Tb 0.00000 0.00000 0.50000 1.00000
  Tb4 Tb 0.84174 0.31553 0.86800 1.00000
  Tb5 Tb 0.73873 0.52583 0.44675 1.00000
  Y1 Y 0.57954 0.84228 0.81594 1.00000
  Y2 Y 0.42046 0.15772 0.18406 1.00000
  Tm1 Tm 0.94669 0.10398 0.28862 1.00000
  Tm2 Tm 0.10357 0.78913 0.92152 1.00000
  Tm3 Tm 0.63121 0.73557 0.02645 1.00000
  Tm4 Tm 0.21144 0.58013 0.34265 1.00000
  Tm5 Tm 0.68454 0.63153 0.23689 1.00000
  Tm6 Tm 0.52627 0.94811 0.60514 1.00000
  Tm7 Tm 0.47373 0.05189 0.39486 1.00000
  Tm8 Tm 0.78856 0.41987 0.65735 1.00000
  Tm9 Tm 0.31546 0.36847 0.76311 1.00000
  Tm10 Tm 0.89643 0.21087 0.07848 1.00000
  Tm11 Tm 0.36879 0.26443 0.97355 1.00000
  Tm12 Tm 0.05331 0.89602 0.71138 1.00000
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