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TmAlCu11

Alexandria ALEX

Alex-ID: agm005698711 · Space group: C2/m (#12)

Basic Information

Formula
TmAlCu11
Alex-ID
agm005698711
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
174.92
ų
Cell a
4.8415
Å
Cell b
6.5211
Å
Cell c
6.4223
Å
α angle
82.11
°
β angle
67.86
°
γ angle
68.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmAlCu11
Tm
1.00 · 7.7%
Al
1.00 · 7.7%
Cu
11.00 · 84.6%

Energy & Stability

Energy above hull
0.0456
eV/atom
Formation energy
-0.0862
eV/atom
Corrected total energy
-55.0971
eV
Raw total energy
-55.0971
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8552
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC11_0_spg12

Decomposition

TmAlCu4 Cu

Computed at

2023-06-29 14:15:22.990645

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: agm005698711).

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 agm005698711
data_agm005698711
_cell_length_a     4.84153
_cell_length_b     6.52111
_cell_length_c     6.42226
_cell_angle_alpha  82.11355
_cell_angle_beta   67.85614
_cell_angle_gamma  68.65286
_cell_volume       174.92347
_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 0.00000 0.00000 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.28278 0.21842 0.22039 1.00000
  Cu2 Cu 0.71722 0.78158 0.77961 1.00000
  Cu3 Cu 0.49683 0.78158 0.22039 1.00000
  Cu4 Cu 0.50317 0.21842 0.77961 1.00000
  Cu5 Cu 0.34846 0.64836 0.64383 1.00000
  Cu6 Cu 0.65154 0.35164 0.35617 1.00000
  Cu7 Cu 0.00771 0.35164 0.64383 1.00000
  Cu8 Cu 0.99229 0.64836 0.35617 1.00000
  Cu9 Cu 0.00000 0.50000 0.00000 1.00000
  Cu10 Cu 0.50000 0.00000 0.50000 1.00000
  Cu11 Cu 0.00000 0.00000 0.50000 1.00000
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