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Tm3Zn8Cu3

Alexandria ALEX

Alex-ID: agm003376286 · Space group: Immm (#71)

Basic Information

Formula
Tm3Zn8Cu3
Alex-ID
agm003376286
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
237.76
ų
Cell a
4.2784
Å
Cell b
7.9850
Å
Cell c
7.9850
Å
α angle
66.98
°
β angle
74.46
°
γ angle
74.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Zn8Cu3
Tm
3.00 · 21.4%
Zn
8.00 · 57.1%
Cu
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0365
eV/atom
Formation energy
-0.2678
eV/atom
Corrected total energy
-39.8692
eV
Raw total energy
-39.8692
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
6.9095
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

TmZn3Cu2 TmZn2 TmZn3

Computed at

2022-02-08 23:47:53.238559

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: agm003376286).

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 agm003376286
data_agm003376286
_cell_length_a     4.27837
_cell_length_b     7.98502
_cell_length_c     7.98502
_cell_angle_alpha  66.98165
_cell_angle_beta   74.46068
_cell_angle_gamma  74.46068
_cell_volume       237.76468
_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 0.50000 0.50000 0.50000 1.00000
  Tm2 Tm 0.79979 0.20021 0.20021 1.00000
  Tm3 Tm 0.20021 0.79979 0.79979 1.00000
  Zn1 Zn 0.62739 0.08555 0.65967 1.00000
  Zn2 Zn 0.37261 0.91445 0.34033 1.00000
  Zn3 Zn 0.62739 0.65967 0.08555 1.00000
  Zn4 Zn 0.37261 0.34033 0.91445 1.00000
  Zn5 Zn 0.83878 0.80360 0.51884 1.00000
  Zn6 Zn 0.16122 0.19640 0.48116 1.00000
  Zn7 Zn 0.83878 0.51884 0.80360 1.00000
  Zn8 Zn 0.16122 0.48116 0.19640 1.00000
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.81785 0.18215 1.00000
  Cu3 Cu 0.00000 0.18215 0.81785 1.00000
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