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TbYTm2

Alexandria ALEX

Alex-ID: agm019095060 · Space group: P1 (#1)

Basic Information

Formula
TbYTm2
Alex-ID
agm019095060
Elements
3
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
503.33
ų
Cell a
6.6546
Å
Cell b
7.2086
Å
Cell c
11.0522
Å
α angle
80.61
°
β angle
85.84
°
γ angle
74.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbYTm2
Tb
4.00 · 25.0%
Y
4.00 · 25.0%
Tm
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0086
eV/atom
Formation energy
0.0018
eV/atom
Corrected total energy
-80.1252
eV
Raw total energy
-80.1252
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
27.0824
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABC2_11023_spg6

Decomposition

Tb5Y YTm2 TbTm5

Computed at

2025-01-17 11:58:34

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: agm019095060).

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 agm019095060
data_agm019095060
_cell_length_a     6.65458
_cell_length_b     7.20864
_cell_length_c     11.05222
_cell_angle_alpha  80.60746
_cell_angle_beta   85.83745
_cell_angle_gamma  74.29755
_cell_volume       503.32538
_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 0.02057 0.93812 0.47741 1.00000
  Tb2 Tb 0.51853 0.93826 0.97837 1.00000
  Tb3 Tb 0.48219 0.06113 0.52141 1.00000
  Tb4 Tb 0.48025 0.56221 0.52254 1.00000
  Y1 Y 0.51816 0.43828 0.97870 1.00000
  Y2 Y 0.01998 0.43805 0.47782 1.00000
  Y3 Y 0.97927 0.56241 0.02244 1.00000
  Y4 Y 0.98095 0.06147 0.02131 1.00000
  Tm1 Tm 0.77160 0.18679 0.72997 1.00000
  Tm2 Tm 0.77242 0.68714 0.73027 1.00000
  Tm3 Tm 0.27202 0.18655 0.23022 1.00000
  Tm4 Tm 0.27290 0.68702 0.23049 1.00000
  Tm5 Tm 0.72732 0.31251 0.27076 1.00000
  Tm6 Tm 0.22760 0.31268 0.76988 1.00000
  Tm7 Tm 0.72804 0.81360 0.26967 1.00000
  Tm8 Tm 0.22818 0.81378 0.76874 1.00000
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