Navigation

HEAS Data Platform · Materials Science Database

Tm2ZrRu3

Alexandria ALEX

Alex-ID: agm017110074 · Space group: Cmmm (#65)

Basic Information

Formula
Tm2ZrRu3
Alex-ID
agm017110074
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
110.29
ų
Cell a
7.4255
Å
Cell b
7.4255
Å
Cell c
3.3213
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2ZrRu3
Tm
2.00 · 33.3%
Zr
1.00 · 16.7%
Ru
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0157
eV/atom
Formation energy
-0.5193
eV/atom
Corrected total energy
-48.4346
eV
Raw total energy
-48.4346
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0171
eV
DOS at Fermi level
3.6152
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5274_spg1

Decomposition

Tm2ZrRu3

Computed at

2024-10-02 13:15:49.512342

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: agm017110074).

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 agm017110074
data_agm017110074
_cell_length_a     7.42553
_cell_length_b     7.42553
_cell_length_c     3.32126
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.96789
_cell_volume       110.29198
_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 0.33327 0.66673 0.50000 1.00000
  Tm2 Tm 0.66673 0.33327 0.50000 1.00000
  Zr1 Zr 0.00000 0.00000 0.50000 1.00000
  Ru1 Ru 0.84014 0.15986 0.00000 1.00000
  Ru2 Ru 0.50000 0.50000 0.00000 1.00000
  Ru3 Ru 0.15986 0.84014 0.00000 1.00000
Get direct link