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TiZn15Ru4

Alexandria ALEX

Alex-ID: agm055154971 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
TiZn15Ru4
Alex-ID
agm055154971
Elements
3
Sites
20
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
281.55
ų
Cell a
3.8509
Å
Cell b
3.8509
Å
Cell c
18.9857
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiZn15Ru4
Ti
1.00 · 5.0%
Zn
15.00 · 75.0%
Ru
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0228
eV/atom
Formation energy
-0.1579
eV/atom
Corrected total energy
-67.3294
eV
Raw total energy
-67.3294
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
7.3713
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB4C15_2_spg123

Decomposition

Zn41Ru8 Zn3Ru TiRu

Computed at

2025-01-29 17:13:08

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: agm055154971).

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 agm055154971
data_agm055154971
_cell_length_a     3.85094
_cell_length_b     3.85094
_cell_length_c     18.98572
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       281.55338
_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
  Ti1 Ti 0.50000 0.50000 0.00000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.00000 0.20308 1.00000
  Zn3 Zn 0.00000 0.00000 0.40053 1.00000
  Zn4 Zn 0.00000 0.00000 0.59947 1.00000
  Zn5 Zn 0.00000 0.00000 0.79692 1.00000
  Zn6 Zn 0.00000 0.50000 0.10368 1.00000
  Zn7 Zn 0.00000 0.50000 0.30177 1.00000
  Zn8 Zn 0.00000 0.50000 0.50000 1.00000
  Zn9 Zn 0.00000 0.50000 0.69823 1.00000
  Zn10 Zn 0.00000 0.50000 0.89632 1.00000
  Zn11 Zn 0.50000 0.00000 0.10368 1.00000
  Zn12 Zn 0.50000 0.00000 0.30177 1.00000
  Zn13 Zn 0.50000 0.00000 0.50000 1.00000
  Zn14 Zn 0.50000 0.00000 0.69823 1.00000
  Zn15 Zn 0.50000 0.00000 0.89632 1.00000
  Ru1 Ru 0.50000 0.50000 0.20228 1.00000
  Ru2 Ru 0.50000 0.50000 0.40066 1.00000
  Ru3 Ru 0.50000 0.50000 0.59934 1.00000
  Ru4 Ru 0.50000 0.50000 0.79772 1.00000
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