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Y8Tm3Th

Alexandria ALEX

Alex-ID: agm006011002 · Space group: Cmmm (#65)

Basic Information

Formula
Y8Tm3Th
Alex-ID
agm006011002
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
381.04
ų
Cell a
7.1043
Å
Cell b
12.2989
Å
Cell c
14.6627
Å
α angle
155.54
°
β angle
90.24
°
γ angle
106.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y8Tm3Th
Y
8.00 · 66.7%
Tm
3.00 · 25.0%
Th
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0377
eV/atom
Formation energy
0.0285
eV/atom
Corrected total energy
-72.1995
eV
Raw total energy
-72.1995
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.2473
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_413_spg65

Decomposition

Y5Tm YTmTh2 Tm2Th

Computed at

2023-09-14 14:47:34

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: agm006011002).

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 agm006011002
data_agm006011002
_cell_length_a     7.10430
_cell_length_b     12.29888
_cell_length_c     14.66273
_cell_angle_alpha  155.54156
_cell_angle_beta   90.24299
_cell_angle_gamma  106.50944
_cell_volume       381.03742
_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 0.16384 0.32804 0.66406 1.00000
  Y2 Y 0.83616 0.67196 0.33594 1.00000
  Y3 Y 0.16469 0.82992 0.66480 1.00000
  Y4 Y 0.66470 0.82984 0.66474 1.00000
  Y5 Y 0.66682 0.33356 0.66683 1.00000
  Y6 Y 0.33318 0.66643 0.33317 1.00000
  Y7 Y 0.33530 0.17016 0.33526 1.00000
  Y8 Y 0.83531 0.17008 0.33520 1.00000
  Tm1 Tm 0.50000 0.00000 0.00000 1.00000
  Tm2 Tm 0.50000 0.50000 0.00000 1.00000
  Tm3 Tm 1.00000 0.50000 1.00000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
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