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Tm6CuTc2

Alexandria ALEX

Alex-ID: agm005802122 · Space group: Immm (#71)

Basic Information

Formula
Tm6CuTc2
Alex-ID
agm005802122
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
436.57
ų
Cell a
8.2867
Å
Cell b
8.2867
Å
Cell c
8.2867
Å
α angle
105.66
°
β angle
111.88
°
γ angle
110.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6CuTc2
Tm
12.00 · 66.7%
Cu
2.00 · 11.1%
Tc
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0729
eV/atom
Formation energy
-0.1112
eV/atom
Corrected total energy
-105.4440
eV
Raw total energy
-105.4440
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
19.0871
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_1148_spg71

Decomposition

Tm3Tc TmCu TmTc2

Computed at

2023-07-07 00:56:06.252263

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: agm005802122).

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 agm005802122
data_agm005802122
_cell_length_a     8.28666
_cell_length_b     8.28666
_cell_length_c     8.28666
_cell_angle_alpha  105.65993
_cell_angle_beta   111.88120
_cell_angle_gamma  110.93997
_cell_volume       436.57053
_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 0.55480 0.73411 0.82069 1.00000
  Tm2 Tm 0.44520 0.26589 0.17931 1.00000
  Tm3 Tm 0.08658 0.26589 0.82069 1.00000
  Tm4 Tm 0.91342 0.73411 0.17931 1.00000
  Tm5 Tm 0.80567 0.74507 0.55074 1.00000
  Tm6 Tm 0.19433 0.25493 0.44926 1.00000
  Tm7 Tm 0.19433 0.74507 0.93940 1.00000
  Tm8 Tm 0.80567 0.25493 0.06060 1.00000
  Tm9 Tm 0.68819 0.35389 0.66570 1.00000
  Tm10 Tm 0.31181 0.64611 0.33430 1.00000
  Tm11 Tm 0.31181 0.97751 0.66570 1.00000
  Tm12 Tm 0.68819 0.02249 0.33430 1.00000
  Cu1 Cu 0.00000 0.50000 0.50000 1.00000
  Cu2 Cu 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.50000 0.38417 0.88417 1.00000
  Tc2 Tc 0.50000 0.61583 0.11583 1.00000
  Tc3 Tc 0.68112 0.00000 0.68112 1.00000
  Tc4 Tc 0.31888 1.00000 0.31888 1.00000
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