Navigation

HEAS Data Platform · Materials Science Database

TmThTc

Alexandria ALEX

Alex-ID: agm005662898 · Space group: P2_1/m (#11)

Basic Information

Formula
TmThTc
Alex-ID
agm005662898
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
443.60
ų
Cell a
4.1751
Å
Cell b
7.6137
Å
Cell c
13.9574
Å
α angle
88.97
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmThTc
Tm
6.00 · 33.3%
Th
6.00 · 33.3%
Tc
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0800
eV/atom
Formation energy
-0.1188
eV/atom
Corrected total energy
-135.6978
eV
Raw total energy
-135.6978
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0350
eV
DOS at Fermi level
14.2900
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_268_spg11

Decomposition

Th7Tc3 Tm2ThTc TmTc2

Computed at

2023-06-18 14:18:39.798963

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: agm005662898).

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 agm005662898
data_agm005662898
_cell_length_a     4.17507
_cell_length_b     7.61370
_cell_length_c     13.95735
_cell_angle_alpha  88.96761
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       443.60083
_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 0.25000 0.99381 0.09142 1.00000
  Tm2 Tm 0.25000 0.84336 0.46552 1.00000
  Tm3 Tm 0.75000 0.63403 0.80205 1.00000
  Tm4 Tm 0.75000 0.15664 0.53448 1.00000
  Tm5 Tm 0.25000 0.36597 0.19795 1.00000
  Tm6 Tm 0.75000 0.00619 0.90858 1.00000
  Th1 Th 0.75000 0.52106 0.37177 1.00000
  Th2 Th 0.25000 0.98473 0.70643 1.00000
  Th3 Th 0.75000 0.01527 0.29357 1.00000
  Th4 Th 0.75000 0.64742 0.07678 1.00000
  Th5 Th 0.25000 0.47894 0.62823 1.00000
  Th6 Th 0.25000 0.35258 0.92322 1.00000
  Tc1 Tc 0.25000 0.74325 0.93019 1.00000
  Tc2 Tc 0.75000 0.26158 0.74034 1.00000
  Tc3 Tc 0.75000 0.74920 0.59710 1.00000
  Tc4 Tc 0.75000 0.25675 0.06981 1.00000
  Tc5 Tc 0.25000 0.25080 0.40290 1.00000
  Tc6 Tc 0.25000 0.73842 0.25966 1.00000
Get direct link