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TmZn3Ru2

Alexandria ALEX

Alex-ID: agm032895355 · Space group: Cmmm (#65)

Basic Information

Formula
TmZn3Ru2
Alex-ID
agm032895355
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
99.99
ų
Cell a
5.2355
Å
Cell b
5.2355
Å
Cell c
4.2102
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmZn3Ru2
Tm
1.00 · 16.7%
Zn
3.00 · 50.0%
Ru
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0833
eV/atom
Formation energy
-0.1940
eV/atom
Corrected total energy
-28.0216
eV
Raw total energy
-28.0216
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3804
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_492_spg12

Decomposition

TmZn4Ru Zn3Ru TmRu2

Computed at

2024-09-13 13:25:04.810184

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: agm032895355).

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 agm032895355
data_agm032895355
_cell_length_a     5.23549
_cell_length_b     5.23549
_cell_length_c     4.21024
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.95501
_cell_volume       99.98805
_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 0.00000 1.00000
  Zn1 Zn 0.17066 0.82934 0.00000 1.00000
  Zn2 Zn 0.82934 0.17066 0.00000 1.00000
  Zn3 Zn 0.00000 0.00000 0.50000 1.00000
  Ru1 Ru 0.00000 0.50000 0.50000 1.00000
  Ru2 Ru 0.50000 0.00000 0.50000 1.00000
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