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Tm3Al3CoCu2

Alexandria ALEX

Alex-ID: agm033109749 · Space group: P-62m (#189)

Basic Information

Formula
Tm3Al3CoCu2
Alex-ID
agm033109749
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
164.43
ų
Cell a
7.0068
Å
Cell b
7.0068
Å
Cell c
3.8674
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Al3CoCu2
Tm
3.00 · 33.3%
Al
3.00 · 33.3%
Co
1.00 · 11.1%
Cu
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0158
eV/atom
Formation energy
-0.4518
eV/atom
Corrected total energy
-44.1613
eV
Raw total energy
-44.1613
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3858
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

TmAlCo TmAlCu

Computed at

2024-10-16 02:53:21.353950

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: agm033109749).

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 agm033109749
data_agm033109749
_cell_length_a     7.00684
_cell_length_b     7.00684
_cell_length_c     3.86739
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       164.43456
_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 0.00000 0.58774 0.00000 1.00000
  Tm2 Tm 0.58774 0.00000 0.00000 1.00000
  Tm3 Tm 0.41226 0.41226 0.00000 1.00000
  Al1 Al 0.76857 0.76857 0.50000 1.00000
  Al2 Al 0.23143 0.00000 0.50000 1.00000
  Al3 Al 0.00000 0.23143 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.33333 0.66667 0.50000 1.00000
  Cu2 Cu 0.66667 0.33333 0.50000 1.00000
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