Navigation

HEAS Data Platform · Materials Science Database

Tm3(ThZn)2

Alexandria ALEX

Alex-ID: agm010103232 · Space group: R-3m (#166)

Basic Information

Formula
Tm3(ThZn)2
Alex-ID
agm010103232
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
187.54
ų
Cell a
8.2880
Å
Cell b
8.2880
Å
Cell c
8.2880
Å
α angle
37.31
°
β angle
37.31
°
γ angle
37.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3(ThZn)2
Tm
3.00 · 42.9%
Th
2.00 · 28.6%
Zn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1316
eV/atom
Formation energy
-0.0711
eV/atom
Corrected total energy
-31.3132
eV
Raw total energy
-31.3132
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4488
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_21_spg12

Decomposition

Tm2Th Th TmZn

Computed at

2024-07-14 14:10:47.184548

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: agm010103232).

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 agm010103232
data_agm010103232
_cell_length_a     8.28803
_cell_length_b     8.28803
_cell_length_c     8.28803
_cell_angle_alpha  37.31258
_cell_angle_beta   37.31258
_cell_angle_gamma  37.31258
_cell_volume       187.53973
_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
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Tm2 Tm 0.34473 0.34473 0.34473 1.00000
  Tm3 Tm 0.65527 0.65527 0.65527 1.00000
  Th1 Th 0.07902 0.07902 0.07902 1.00000
  Th2 Th 0.92098 0.92098 0.92098 1.00000
  Zn1 Zn 0.21597 0.21597 0.21597 1.00000
  Zn2 Zn 0.78403 0.78403 0.78403 1.00000
Get direct link