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Tm4ZnRu3

Alexandria ALEX

Alex-ID: agm017337679 · Space group: I4/mmm (#139)

Basic Information

Formula
Tm4ZnRu3
Alex-ID
agm017337679
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
155.95
ų
Cell a
7.6171
Å
Cell b
7.6171
Å
Cell c
7.6171
Å
α angle
143.43
°
β angle
143.43
°
γ angle
52.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4ZnRu3
Tm
4.00 · 50.0%
Zn
1.00 · 12.5%
Ru
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0162
eV/atom
Formation energy
-0.4599
eV/atom
Corrected total energy
-50.6707
eV
Raw total energy
-50.6707
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
2.8775
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

Tm4ZnRu3

Computed at

2024-10-26 08:03:27.364737

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: agm017337679).

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 agm017337679
data_agm017337679
_cell_length_a     7.61707
_cell_length_b     7.61707
_cell_length_c     7.61707
_cell_angle_alpha  143.42900
_cell_angle_beta   143.42900
_cell_angle_gamma  52.68200
_cell_volume       155.95082
_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 0.37068 0.87068 0.50000 1.00000
  Tm2 Tm 0.62932 0.12932 0.50000 1.00000
  Tm3 Tm 0.12932 0.62932 0.50000 1.00000
  Tm4 Tm 0.87068 0.37068 0.50000 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.74926 0.74926 0.00000 1.00000
  Ru3 Ru 0.25074 0.25074 0.00000 1.00000
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