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Tm6Cd3Co2Tc

Alexandria ALEX

Alex-ID: agm047866080 · Space group: Cmmm (#65)

Basic Information

Formula
Tm6Cd3Co2Tc
Alex-ID
agm047866080
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
263.65
ų
Cell a
7.5325
Å
Cell b
7.5325
Å
Cell c
7.7434
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6Cd3Co2Tc
Tm
6.00 · 50.0%
Cd
3.00 · 25.0%
Co
2.00 · 16.7%
Tc
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0261
eV/atom
Formation energy
-0.2670
eV/atom
Corrected total energy
-57.4178
eV
Raw total energy
-57.4178
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
9.9342
Total magnetisation
0.8667
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Tm6Cd5Tc Tm9Cd5Co4 Tm4CdCo TmTc2

Computed at

2024-11-07 04:36:54.270738

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: agm047866080).

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 agm047866080
data_agm047866080
_cell_length_a     7.53247
_cell_length_b     7.53247
_cell_length_c     7.74338
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.12370
_cell_volume       263.64593
_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 0.83220 0.16780 0.79229 1.00000
  Tm2 Tm 0.50000 0.50000 0.20944 1.00000
  Tm3 Tm 0.16780 0.83220 0.20771 1.00000
  Tm4 Tm 0.16780 0.83220 0.79229 1.00000
  Tm5 Tm 0.50000 0.50000 0.79056 1.00000
  Tm6 Tm 0.83220 0.16780 0.20771 1.00000
  Cd1 Cd 0.33306 0.66694 0.50000 1.00000
  Cd2 Cd 0.66694 0.33306 0.50000 1.00000
  Cd3 Cd 0.00000 0.00000 0.50000 1.00000
  Co1 Co 0.66650 0.33350 0.00000 1.00000
  Co2 Co 0.33350 0.66650 0.00000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
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