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Tm6ZnCu5

Alexandria ALEX

Alex-ID: agm006090486 · Space group: Cmmm (#65)

Basic Information

Formula
Tm6ZnCu5
Alex-ID
agm006090486
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
242.84
ų
Cell a
4.8647
Å
Cell b
6.8543
Å
Cell c
7.6789
Å
α angle
90.00
°
β angle
71.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6ZnCu5
Zn
1.00 · 8.3%
Tm
6.00 · 50.0%
Cu
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0030
eV/atom
Formation energy
-0.2739
eV/atom
Corrected total energy
-52.1941
eV
Raw total energy
-52.1941
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4171
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Tm3ZnCu2 TmCu

Computed at

2023-09-16 16:27:43.702141

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: agm006090486).

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 agm006090486
data_agm006090486
_cell_length_a     4.86474
_cell_length_b     6.85426
_cell_length_c     7.67889
_cell_angle_alpha  89.99996
_cell_angle_beta   71.52058
_cell_angle_gamma  89.99989
_cell_volume       242.84437
_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
  Zn1 Zn 1.00000 1.00000 1.00000 1.00000
  Tm1 Tm 0.83164 0.74798 0.33724 1.00000
  Tm2 Tm 0.83164 0.25202 0.33724 1.00000
  Tm3 Tm 0.50000 0.25505 0.00000 1.00000
  Tm4 Tm 0.50000 0.74495 1.00000 1.00000
  Tm5 Tm 0.16836 0.74798 0.66276 1.00000
  Tm6 Tm 0.16836 0.25202 0.66276 1.00000
  Cu1 Cu 0.66593 0.50000 0.66773 1.00000
  Cu2 Cu 0.33855 1.00000 0.32606 1.00000
  Cu3 Cu 1.00000 0.50000 0.00000 1.00000
  Cu4 Cu 0.66145 0.00000 0.67394 1.00000
  Cu5 Cu 0.33407 0.50000 0.33227 1.00000
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