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YTm2Th3

Alexandria ALEX

Alex-ID: agm005678280 · Space group: C2/c (#15)

Basic Information

Formula
YTm2Th3
Alex-ID
agm005678280
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
379.37
ų
Cell a
6.1747
Å
Cell b
7.0566
Å
Cell c
9.3961
Å
α angle
112.08
°
β angle
90.24
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YTm2Th3
Y
2.00 · 16.7%
Tm
4.00 · 33.3%
Th
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0588
eV/atom
Formation energy
0.0415
eV/atom
Corrected total energy
-74.8482
eV
Raw total energy
-74.8482
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
17.7263
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_845_spg15

Decomposition

YTmTh2 Tm2Th Th

Computed at

2023-08-29 23:38:31.058969

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: agm005678280).

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 agm005678280
data_agm005678280
_cell_length_a     6.17469
_cell_length_b     7.05660
_cell_length_c     9.39612
_cell_angle_alpha  112.08405
_cell_angle_beta   90.24244
_cell_angle_gamma  90.00761
_cell_volume       379.36972
_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 0.75003 0.87125 0.99996 1.00000
  Y2 Y 0.24997 0.12875 0.00004 1.00000
  Tm1 Tm 0.58314 0.95699 0.66300 1.00000
  Tm2 Tm 0.08281 0.70612 0.66299 1.00000
  Tm3 Tm 0.91719 0.29388 0.33701 1.00000
  Tm4 Tm 0.41686 0.04301 0.33700 1.00000
  Th1 Th 0.24994 0.62061 0.00002 1.00000
  Th2 Th 0.75006 0.37939 0.99998 1.00000
  Th3 Th 0.91599 0.78770 0.33313 1.00000
  Th4 Th 0.58395 0.45447 0.66685 1.00000
  Th5 Th 0.41605 0.54553 0.33315 1.00000
  Th6 Th 0.08401 0.21230 0.66687 1.00000
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