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TmTh5

Alexandria ALEX

Alex-ID: agm010193112 · Space group: P-3m1 (#164)

Basic Information

Formula
TmTh5
Alex-ID
agm010193112
Elements
2
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
191.01
ų
Cell a
3.5634
Å
Cell b
3.5634
Å
Cell c
17.3707
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmTh5
Tm
1.00 · 16.7%
Th
5.00 · 83.3%

Energy & Stability

Energy above hull
0.0207
eV/atom
Formation energy
0.0162
eV/atom
Corrected total energy
-41.4862
eV
Raw total energy
-41.4862
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9236
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_345_spg187

Decomposition

Tm2Th Th

Computed at

2024-05-10 18:14:01.291098

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: agm010193112).

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 agm010193112
data_agm010193112
_cell_length_a     3.56336
_cell_length_b     3.56336
_cell_length_c     17.37068
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       191.01432
_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 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.66667 0.33333 0.83262 1.00000
  Th2 Th 0.33333 0.66667 0.66721 1.00000
  Th3 Th 0.00000 0.00000 0.50000 1.00000
  Th4 Th 0.66667 0.33333 0.33279 1.00000
  Th5 Th 0.33333 0.66667 0.16738 1.00000
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