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Y2TmTh6

Alexandria ALEX

Alex-ID: agm005772163 · Space group: C2/m (#12)

Basic Information

Formula
Y2TmTh6
Alex-ID
agm005772163
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
289.39
ų
Cell a
3.5810
Å
Cell b
8.7320
Å
Cell c
12.8712
Å
α angle
132.91
°
β angle
82.01
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2TmTh6
Y
2.00 · 22.2%
Tm
1.00 · 11.1%
Th
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0531
eV/atom
Formation energy
0.0406
eV/atom
Corrected total energy
-61.5661
eV
Raw total energy
-61.5661
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.5996
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1803_spg12

Decomposition

Y2Th3 YTmTh2 Th

Computed at

2023-07-12 23:21:24.582414

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: agm005772163).

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 agm005772163
data_agm005772163
_cell_length_a     3.58100
_cell_length_b     8.73197
_cell_length_c     12.87124
_cell_angle_alpha  132.91384
_cell_angle_beta   82.00737
_cell_angle_gamma  89.98986
_cell_volume       289.39197
_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 0.44209 0.78172 0.11461 1.00000
  Y2 Y 0.55791 0.21828 0.88539 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.88635 0.55693 0.22709 1.00000
  Th2 Th 0.11365 0.44307 0.77291 1.00000
  Th3 Th 0.66797 0.66275 0.66423 1.00000
  Th4 Th 0.77636 0.11361 0.44692 1.00000
  Th5 Th 0.22364 0.88639 0.55308 1.00000
  Th6 Th 0.33203 0.33725 0.33577 1.00000
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