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Y(Tm2Th)3

Alexandria ALEX

Alex-ID: agm006017136 · Space group: R-3 (#148)

Basic Information

Formula
Y(Tm2Th)3
Alex-ID
agm006017136
Elements
3
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
326.79
ų
Cell a
9.7665
Å
Cell b
9.7665
Å
Cell c
6.8881
Å
α angle
44.85
°
β angle
44.85
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(Tm2Th)3
Y
1.00 · 10.0%
Tm
6.00 · 60.0%
Th
3.00 · 30.0%

Energy & Stability

Energy above hull
0.3966
eV/atom
Formation energy
0.3799
eV/atom
Corrected total energy
-51.7606
eV
Raw total energy
-51.7606
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.9687
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_299_spg146

Decomposition

Y5Tm YTmTh2 Tm2Th

Computed at

2023-09-23 14:08:01

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: agm006017136).

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 agm006017136
data_agm006017136
_cell_length_a     9.76652
_cell_length_b     9.76651
_cell_length_c     6.88806
_cell_angle_alpha  44.85085
_cell_angle_beta   44.85085
_cell_angle_gamma  60.00000
_cell_volume       326.79347
_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
  Y1 Y 0.85015 0.85015 0.44956 1.00000
  Tm1 Tm 0.93216 0.59942 0.20114 1.00000
  Tm2 Tm 0.26728 0.93216 0.20114 1.00000
  Tm3 Tm 0.59942 0.26728 0.20114 1.00000
  Tm4 Tm 0.10037 0.43253 0.69941 1.00000
  Tm5 Tm 0.76768 0.10037 0.69941 1.00000
  Tm6 Tm 0.43253 0.76768 0.69941 1.00000
  Th1 Th 0.35010 0.35010 0.94969 1.00000
  Th2 Th 0.60088 0.60088 0.19736 1.00000
  Th3 Th 0.09942 0.09942 0.70173 1.00000
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