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Tm5Mg2ZnRu2

Alexandria ALEX

Alex-ID: agm005134693 · Space group: P4/mbm (#127)

Basic Information

Formula
Tm5Mg2ZnRu2
Alex-ID
agm005134693
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
477.34
ų
Cell a
3.7867
Å
Cell b
11.2276
Å
Cell c
11.2276
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm5Mg2ZnRu2
Tm
10.00 · 50.0%
Mg
4.00 · 20.0%
Zn
2.00 · 10.0%
Ru
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1025
eV/atom
Formation energy
-0.2550
eV/atom
Corrected total energy
-95.8525
eV
Raw total energy
-95.8525
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.2882
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

Tm6Zn5Ru Tm2ZnRu Tm2Mg2Ru Tm5Ru2

Computed at

2022-07-14 23:07:50.712057

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: agm005134693).

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 agm005134693
data_agm005134693
_cell_length_a     3.78668
_cell_length_b     11.22760
_cell_length_c     11.22760
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       477.34481
_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 0.20496 0.07586 1.00000
  Tm2 Tm 0.50000 0.79504 0.92414 1.00000
  Tm3 Tm 0.50000 0.07586 0.79504 1.00000
  Tm4 Tm 0.50000 0.70496 0.42414 1.00000
  Tm5 Tm 0.50000 0.92414 0.20496 1.00000
  Tm6 Tm 0.50000 0.29504 0.57586 1.00000
  Tm7 Tm 0.50000 0.57586 0.70496 1.00000
  Tm8 Tm 0.50000 0.42414 0.29504 1.00000
  Tm9 Tm 0.50000 0.50000 0.00000 1.00000
  Tm10 Tm 0.50000 0.00000 0.50000 1.00000
  Mg1 Mg 0.00000 0.67351 0.17351 1.00000
  Mg2 Mg 0.00000 0.32649 0.82649 1.00000
  Mg3 Mg 0.00000 0.17351 0.32649 1.00000
  Mg4 Mg 0.00000 0.82649 0.67351 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.50000 0.50000 1.00000
  Ru1 Ru 0.00000 0.12775 0.62775 1.00000
  Ru2 Ru 0.00000 0.87225 0.37225 1.00000
  Ru3 Ru 0.00000 0.62775 0.87225 1.00000
  Ru4 Ru 0.00000 0.37225 0.12775 1.00000
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