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Y8(TmTh)3

Alexandria ALEX

Alex-ID: agm005690610 · Space group: Immm (#71)

Basic Information

Formula
Y8(TmTh)3
Alex-ID
agm005690610
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
452.23
ų
Cell a
5.6742
Å
Cell b
9.6189
Å
Cell c
9.6189
Å
α angle
102.47
°
β angle
72.85
°
γ angle
72.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y8(TmTh)3
Y
8.00 · 57.1%
Tm
3.00 · 21.4%
Th
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1756
eV/atom
Formation energy
0.1635
eV/atom
Corrected total energy
-85.0967
eV
Raw total energy
-85.0967
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.7247
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_31_spg71

Decomposition

Y5Tm YTmTh2 Tm2Th

Computed at

2023-06-29 12:09:49.401011

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: agm005690610).

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 agm005690610
data_agm005690610
_cell_length_a     5.67418
_cell_length_b     9.61891
_cell_length_c     9.61891
_cell_angle_alpha  102.46808
_cell_angle_beta   72.85221
_cell_angle_gamma  72.85222
_cell_volume       452.22606
_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 0.65852 0.12001 0.56302 1.00000
  Y2 Y 0.34148 0.87999 0.43698 1.00000
  Y3 Y 0.65852 0.56302 0.12001 1.00000
  Y4 Y 0.34148 0.43698 0.87999 1.00000
  Y5 Y 0.83932 0.76304 0.55852 1.00000
  Y6 Y 0.16068 0.23696 0.44148 1.00000
  Y7 Y 0.83932 0.55852 0.76304 1.00000
  Y8 Y 0.16068 0.44148 0.23696 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Tm2 Tm 0.80799 0.19188 0.19188 1.00000
  Tm3 Tm 0.19201 0.80812 0.80812 1.00000
  Th1 Th 0.50000 0.00000 0.00000 1.00000
  Th2 Th 1.00000 0.81638 0.18362 1.00000
  Th3 Th 0.00000 0.18362 0.81638 1.00000
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