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Y3(Tm2Th)2

Alexandria ALEX

Alex-ID: agm005651664 · Space group: C2/c (#15)

Basic Information

Formula
Y3(Tm2Th)2
Alex-ID
agm005651664
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
565.81
ų
Cell a
6.0799
Å
Cell b
9.9515
Å
Cell c
9.9515
Å
α angle
71.44
°
β angle
83.85
°
γ angle
83.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3(Tm2Th)2
Y
6.00 · 33.3%
Tm
8.00 · 44.4%
Th
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1369
eV/atom
Formation energy
0.1230
eV/atom
Corrected total energy
-102.0253
eV
Raw total energy
-102.0253
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0173
eV
DOS at Fermi level
26.5809
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A2B3C4_295_spg15

Decomposition

Y5Tm YTmTh2 Tm2Th

Computed at

2023-06-29 07:12:07.191507

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: agm005651664).

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 agm005651664
data_agm005651664
_cell_length_a     6.07989
_cell_length_b     9.95150
_cell_length_c     9.95150
_cell_angle_alpha  71.44370
_cell_angle_beta   83.85191
_cell_angle_gamma  83.85190
_cell_volume       565.81462
_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 0.08799 0.94077 0.72659 1.00000
  Y2 Y 0.41201 0.27341 0.05923 1.00000
  Y3 Y 0.91201 0.05923 0.27341 1.00000
  Y4 Y 0.58799 0.72659 0.94077 1.00000
  Y5 Y 0.25000 0.38968 0.61032 1.00000
  Y6 Y 0.75000 0.61032 0.38968 1.00000
  Tm1 Tm 0.52077 0.08579 0.81538 1.00000
  Tm2 Tm 0.97923 0.18462 0.91421 1.00000
  Tm3 Tm 0.47923 0.91421 0.18462 1.00000
  Tm4 Tm 0.02077 0.81538 0.08579 1.00000
  Tm5 Tm 0.65295 0.85487 0.58289 1.00000
  Tm6 Tm 0.84705 0.41711 0.14513 1.00000
  Tm7 Tm 0.34705 0.14513 0.41711 1.00000
  Tm8 Tm 0.15295 0.58289 0.85487 1.00000
  Th1 Th 0.18943 0.75127 0.47670 1.00000
  Th2 Th 0.31057 0.52330 0.24873 1.00000
  Th3 Th 0.81057 0.24873 0.52330 1.00000
  Th4 Th 0.68943 0.47670 0.75127 1.00000
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