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Tm3TlTc

Alexandria ALEX

Alex-ID: agm005802430 · Space group: Fmmm (#69)

Basic Information

Formula
Tm3TlTc
Alex-ID
agm005802430
Elements
3
Sites
10
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
254.03
ų
Cell a
5.8093
Å
Cell b
5.8093
Å
Cell c
8.7240
Å
α angle
102.19
°
β angle
102.19
°
γ angle
111.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3TlTc
Tm
6.00 · 60.0%
Tl
2.00 · 20.0%
Tc
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0539
eV/atom
Formation energy
-0.2007
eV/atom
Corrected total energy
-54.3010
eV
Raw total energy
-54.3010
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
8.4478
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_3515_spg2

Decomposition

Tm4TlTc Tm5Tl3 TmTc2

Computed at

2023-07-06 01:38:23.805334

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: agm005802430).

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 agm005802430
data_agm005802430
_cell_length_a     5.80926
_cell_length_b     5.80926
_cell_length_c     8.72402
_cell_angle_alpha  102.19481
_cell_angle_beta   102.19047
_cell_angle_gamma  111.44855
_cell_volume       254.02573
_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 0.29951 0.79952 0.09903 1.00000
  Tm2 Tm 0.70049 0.20048 0.90097 1.00000
  Tm3 Tm 0.07435 0.19770 0.27205 1.00000
  Tm4 Tm 0.92565 0.80230 0.72795 1.00000
  Tm5 Tm 0.69767 0.57442 0.27209 1.00000
  Tm6 Tm 0.30233 0.42558 0.72791 1.00000
  Tl1 Tl 0.71626 0.21626 0.50000 1.00000
  Tl2 Tl 0.28374 0.78374 0.50000 1.00000
  Tc1 Tc 0.25001 0.25001 0.00000 1.00000
  Tc2 Tc 0.74999 0.74999 0.00000 1.00000
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