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Tm3(ZnRu)2

Alexandria ALEX

Alex-ID: agm009548675 · Space group: R-3m (#166)

Basic Information

Formula
Tm3(ZnRu)2
Alex-ID
agm009548675
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
135.54
ų
Cell a
7.5593
Å
Cell b
7.5593
Å
Cell c
7.5593
Å
α angle
36.31
°
β angle
36.31
°
γ angle
36.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3(ZnRu)2
Tm
3.00 · 42.9%
Zn
2.00 · 28.6%
Ru
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1032
eV/atom
Formation energy
-0.3432
eV/atom
Corrected total energy
-36.9249
eV
Raw total energy
-36.9249
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8770
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_247_spg12

Decomposition

Tm2Zn3Ru Tm4ZnRu3

Computed at

2024-04-06 15:00:18

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: agm009548675).

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 agm009548675
data_agm009548675
_cell_length_a     7.55930
_cell_length_b     7.55930
_cell_length_c     7.55930
_cell_angle_alpha  36.30944
_cell_angle_beta   36.30944
_cell_angle_gamma  36.30944
_cell_volume       135.54494
_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 0.50000 1.00000
  Tm2 Tm 0.07825 0.07825 0.07825 1.00000
  Tm3 Tm 0.92175 0.92175 0.92175 1.00000
  Zn1 Zn 0.66110 0.66110 0.66110 1.00000
  Zn2 Zn 0.33890 0.33890 0.33890 1.00000
  Ru1 Ru 0.21319 0.21319 0.21319 1.00000
  Ru2 Ru 0.78681 0.78681 0.78681 1.00000
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