Navigation

HEAS Data Platform · Materials Science Database

Y2Tm8Th3

Alexandria ALEX

Alex-ID: agm005604632 · Space group: Cmmm (#65)

Basic Information

Formula
Y2Tm8Th3
Alex-ID
agm005604632
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
426.00
ų
Cell a
5.4937
Å
Cell b
7.8214
Å
Cell c
10.6580
Å
α angle
111.53
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Tm8Th3
Y
2.00 · 15.4%
Tm
8.00 · 61.5%
Th
3.00 · 23.1%

Energy & Stability

Energy above hull
0.2930
eV/atom
Formation energy
0.2783
eV/atom
Corrected total energy
-67.3476
eV
Raw total energy
-67.3475
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
22.8867
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A2B3C8_457_spg12

Decomposition

Y5Tm YTm2 Tm2Th

Computed at

2023-06-18 19:08:09.490599

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: agm005604632).

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 agm005604632
data_agm005604632
_cell_length_a     5.49366
_cell_length_b     7.82143
_cell_length_c     10.65798
_cell_angle_alpha  111.52914
_cell_angle_beta   90.00977
_cell_angle_gamma  89.99989
_cell_volume       426.00444
_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 0.50026 0.76196 0.52401 1.00000
  Y2 Y 0.49974 0.23804 0.47599 1.00000
  Tm1 Tm 0.99979 0.33149 0.66305 1.00000
  Tm2 Tm 0.00021 0.66851 0.33695 1.00000
  Tm3 Tm 0.00011 0.87235 0.74466 1.00000
  Tm4 Tm 0.99989 0.12765 0.25534 1.00000
  Tm5 Tm 0.50009 0.81056 0.21440 1.00000
  Tm6 Tm 0.50009 0.40389 0.21444 1.00000
  Tm7 Tm 0.49991 0.59611 0.78556 1.00000
  Tm8 Tm 0.49991 0.18944 0.78560 1.00000
  Th1 Th 0.50000 0.00000 0.00000 1.00000
  Th2 Th 0.00000 0.29691 0.99999 1.00000
  Th3 Th 1.00000 0.70309 0.00001 1.00000
Get direct link