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Tm4TiZn5

Alexandria ALEX

Alex-ID: agm003638554 · Space group: P4/mmm (#123)

Basic Information

Formula
Tm4TiZn5
Alex-ID
agm003638554
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
204.66
ų
Cell a
3.4479
Å
Cell b
3.4479
Å
Cell c
17.2151
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4TiZn5
Tm
4.00 · 40.0%
Ti
1.00 · 10.0%
Zn
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0399
eV/atom
Formation energy
-0.2837
eV/atom
Corrected total energy
-35.0092
eV
Raw total energy
-35.0092
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
10.1036
Total magnetisation
0.4697
μB

Additional Information

Prototype ID

AB4C5_22_spg123

Decomposition

TmZn2 Ti3Zn TmZn

Computed at

2022-04-08 06:26:19.806246

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: agm003638554).

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 agm003638554
data_agm003638554
_cell_length_a     3.44795
_cell_length_b     3.44795
_cell_length_c     17.21506
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       204.65836
_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 0.18719 1.00000
  Tm2 Tm 0.00000 0.00000 0.39512 1.00000
  Tm3 Tm 0.00000 0.00000 0.60488 1.00000
  Tm4 Tm 0.00000 0.00000 0.81281 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.50000 0.50000 0.08023 1.00000
  Zn2 Zn 0.50000 0.50000 0.29092 1.00000
  Zn3 Zn 0.50000 0.50000 0.50000 1.00000
  Zn4 Zn 0.50000 0.50000 0.70908 1.00000
  Zn5 Zn 0.50000 0.50000 0.91977 1.00000
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