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Tm4Zn5Cu2

Alexandria ALEX

Alex-ID: agm003367149 · Space group: P2/m (#10)

Basic Information

Formula
Tm4Zn5Cu2
Alex-ID
agm003367149
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
220.14
ų
Cell a
3.5424
Å
Cell b
6.9139
Å
Cell c
9.0056
Å
α angle
93.55
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4Zn5Cu2
Tm
4.00 · 36.4%
Zn
5.00 · 45.5%
Cu
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0815
eV/atom
Formation energy
-0.2622
eV/atom
Corrected total energy
-35.4816
eV
Raw total energy
-35.4816
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0334
eV
DOS at Fermi level
7.7204
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_19_spg10

Decomposition

TmZnCu Tm3ZnCu2 TmZn2

Computed at

2022-02-05 02:02:15.654067

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: agm003367149).

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 agm003367149
data_agm003367149
_cell_length_a     3.54239
_cell_length_b     6.91386
_cell_length_c     9.00558
_cell_angle_alpha  93.54880
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       220.13791
_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 0.74511 0.55900 1.00000
  Tm2 Tm 0.50000 0.17443 0.87163 1.00000
  Tm3 Tm 0.50000 0.25489 0.44100 1.00000
  Tm4 Tm 0.50000 0.82557 0.12837 1.00000
  Zn1 Zn 0.00000 0.55978 0.29853 1.00000
  Zn2 Zn 0.00000 0.19675 0.15802 1.00000
  Zn3 Zn 0.00000 0.50000 0.00000 1.00000
  Zn4 Zn 0.00000 0.80325 0.84198 1.00000
  Zn5 Zn 0.00000 0.44022 0.70147 1.00000
  Cu1 Cu 0.00000 0.06112 0.63516 1.00000
  Cu2 Cu 0.00000 0.93888 0.36484 1.00000
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