Navigation

HEAS Data Platform · Materials Science Database

Tm5(Cu6Ni)2

Alexandria ALEX

Alex-ID: agm005684487 · Space group: C2/m (#12)

Basic Information

Formula
Tm5(Cu6Ni)2
Alex-ID
agm005684487
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
305.47
ų
Cell a
6.4733
Å
Cell b
6.7855
Å
Cell c
7.7456
Å
α angle
64.02
°
β angle
87.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm5(Cu6Ni)2
Tm
5.00 · 26.3%
Cu
12.00 · 63.2%
Ni
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1497
eV/atom
Formation energy
-0.1056
eV/atom
Corrected total energy
-85.8502
eV
Raw total energy
-85.8502
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1491
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_38_spg12

Decomposition

Tm2Cu7 Tm2CuNi2 Tm2Cu4Ni3

Computed at

2023-06-26 02:36:51.790305

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: agm005684487).

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 agm005684487
data_agm005684487
_cell_length_a     6.47325
_cell_length_b     6.78552
_cell_length_c     7.74558
_cell_angle_alpha  64.02204
_cell_angle_beta   87.43382
_cell_angle_gamma  90.00000
_cell_volume       305.46560
_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 0.56455 0.75839 0.48323 1.00000
  Tm2 Tm 0.04432 0.68986 0.62029 1.00000
  Tm3 Tm 0.50000 0.00000 0.00000 1.00000
  Tm4 Tm 0.95568 0.31014 0.37971 1.00000
  Tm5 Tm 0.43545 0.24161 0.51677 1.00000
  Cu1 Cu 0.08975 0.09390 0.81220 1.00000
  Cu2 Cu 0.76137 0.32229 0.72775 1.00000
  Cu3 Cu 0.76137 0.94996 0.72775 1.00000
  Cu4 Cu 0.34705 0.40459 0.80455 1.00000
  Cu5 Cu 0.34705 0.79087 0.80455 1.00000
  Cu6 Cu 0.67430 0.55559 0.88882 1.00000
  Cu7 Cu 0.32570 0.44441 0.11118 1.00000
  Cu8 Cu 0.65295 0.59541 0.19545 1.00000
  Cu9 Cu 0.65295 0.20913 0.19545 1.00000
  Cu10 Cu 0.23863 0.67771 0.27225 1.00000
  Cu11 Cu 0.23863 0.05004 0.27225 1.00000
  Cu12 Cu 0.91025 0.90610 0.18780 1.00000
  Ni1 Ni 1.00000 0.68382 0.00000 1.00000
  Ni2 Ni 0.00000 0.31618 1.00000 1.00000
Get direct link