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K(Tm2Cu)4

Alexandria ALEX

Alex-ID: agm098089436 · Space group: Pm (#6)

Basic Information

Formula
K(Tm2Cu)4
Alex-ID
agm098089436
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
351.18
ų
Cell a
3.6109
Å
Cell b
11.3834
Å
Cell c
9.6710
Å
α angle
62.06
°
β angle
90.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(Tm2Cu)4
K
1.00 · 7.7%
Tm
8.00 · 61.5%
Cu
4.00 · 30.8%

Energy & Stability

Energy above hull
0.2030
eV/atom
Formation energy
0.0435
eV/atom
Corrected total energy
-52.9481
eV
Raw total energy
-52.9481
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.7789
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB4C8_1593_spg1

Decomposition

K TmCu Tm

Computed at

2025-06-16 08:19:43

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: agm098089436).

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 agm098089436
data_agm098089436
_cell_length_a     3.61095
_cell_length_b     11.38344
_cell_length_c     9.67104
_cell_angle_alpha  62.05651
_cell_angle_beta   90.03035
_cell_angle_gamma  90.00334
_cell_volume       351.18022
_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
  K1 K 0.27046 0.11004 0.03183 1.00000
  Tm1 Tm 0.76903 0.19865 0.31807 1.00000
  Tm2 Tm 0.76878 0.53565 0.10605 1.00000
  Tm3 Tm 0.76914 0.81635 0.49779 1.00000
  Tm4 Tm 0.76947 0.09616 0.69236 1.00000
  Tm5 Tm 0.26898 0.72757 0.23430 1.00000
  Tm6 Tm 0.26927 0.38676 0.45703 1.00000
  Tm7 Tm 0.27008 0.52097 0.74959 1.00000
  Tm8 Tm 0.26859 0.79046 0.82611 1.00000
  Cu1 Cu 0.76870 0.87103 0.99060 1.00000
  Cu2 Cu 0.26863 0.36636 0.08060 1.00000
  Cu3 Cu 0.76952 0.56747 0.48869 1.00000
  Cu4 Cu 0.26937 0.01253 0.52698 1.00000
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