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Tm3Mg2Ru

Alexandria ALEX

Alex-ID: agm005708642 · Space group: Cmmm (#65)

Basic Information

Formula
Tm3Mg2Ru
Alex-ID
agm005708642
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
286.64
ų
Cell a
4.9395
Å
Cell b
7.7520
Å
Cell c
7.8974
Å
α angle
90.00
°
β angle
90.00
°
γ angle
71.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Mg2Ru
Tm
6.00 · 50.0%
Mg
4.00 · 33.3%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0130
eV/atom
Formation energy
-0.2499
eV/atom
Corrected total energy
-54.7576
eV
Raw total energy
-54.7576
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0243
eV
DOS at Fermi level
6.2167
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2157_spg65

Decomposition

TmMg2 Tm2Mg2Ru Tm3Ru

Computed at

2023-08-22 13:39:21.299812

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: agm005708642).

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 agm005708642
data_agm005708642
_cell_length_a     4.93950
_cell_length_b     7.75201
_cell_length_c     7.89741
_cell_angle_alpha  89.99970
_cell_angle_beta   89.99907
_cell_angle_gamma  71.42205
_cell_volume       286.64257
_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 0.82509 0.34979 0.79247 1.00000
  Tm2 Tm 0.49999 0.00000 0.21884 1.00000
  Tm3 Tm 0.17491 0.65021 0.20753 1.00000
  Tm4 Tm 0.82513 0.34979 0.20753 1.00000
  Tm5 Tm 0.17487 0.65021 0.79247 1.00000
  Tm6 Tm 0.50001 1.00000 0.78116 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.00000 0.50000 1.00000
  Mg3 Mg 0.33279 0.33442 0.50000 1.00000
  Mg4 Mg 0.66721 0.66558 0.50000 1.00000
  Ru1 Ru 0.33954 0.32092 0.00000 1.00000
  Ru2 Ru 0.66046 0.67908 1.00000 1.00000
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