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Li2Tm5Cu12

Alexandria ALEX

Alex-ID: agm005684655 · Space group: C2/m (#12)

Basic Information

Formula
Li2Tm5Cu12
Alex-ID
agm005684655
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
318.44
ų
Cell a
6.6003
Å
Cell b
6.6211
Å
Cell c
8.0090
Å
α angle
65.58
°
β angle
87.87
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Tm5Cu12
Li
2.00 · 10.5%
Tm
5.00 · 26.3%
Cu
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0890
eV/atom
Formation energy
-0.1183
eV/atom
Corrected total energy
-78.3526
eV
Raw total energy
-78.3526
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3400
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_275_spg12

Decomposition

Tm2Cu7 TmCu2 Li

Computed at

2023-06-25 22:43:13.232253

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: agm005684655).

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 agm005684655
data_agm005684655
_cell_length_a     6.60032
_cell_length_b     6.62111
_cell_length_c     8.00896
_cell_angle_alpha  65.58416
_cell_angle_beta   87.87050
_cell_angle_gamma  90.00000
_cell_volume       318.43655
_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
  Li1 Li 0.00000 0.72096 0.00000 1.00000
  Li2 Li 1.00000 0.27904 1.00000 1.00000
  Tm1 Tm 0.56390 0.75619 0.48763 1.00000
  Tm2 Tm 0.04652 0.69954 0.60093 1.00000
  Tm3 Tm 0.50000 0.00000 0.00000 1.00000
  Tm4 Tm 0.95348 0.30046 0.39907 1.00000
  Tm5 Tm 0.43610 0.24381 0.51237 1.00000
  Cu1 Cu 0.09829 0.11778 0.76444 1.00000
  Cu2 Cu 0.75435 0.32753 0.72039 1.00000
  Cu3 Cu 0.75435 0.95208 0.72039 1.00000
  Cu4 Cu 0.34882 0.41201 0.79491 1.00000
  Cu5 Cu 0.34882 0.79308 0.79491 1.00000
  Cu6 Cu 0.66743 0.55260 0.89481 1.00000
  Cu7 Cu 0.33257 0.44740 0.10519 1.00000
  Cu8 Cu 0.65118 0.58799 0.20509 1.00000
  Cu9 Cu 0.65118 0.20692 0.20509 1.00000
  Cu10 Cu 0.24565 0.67247 0.27961 1.00000
  Cu11 Cu 0.24565 0.04792 0.27961 1.00000
  Cu12 Cu 0.90171 0.88222 0.23556 1.00000
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