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Tm2CrRu3

Alexandria ALEX

Alex-ID: agm005681828 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Tm2CrRu3
Alex-ID
agm005681828
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
205.47
ų
Cell a
5.4198
Å
Cell b
5.4198
Å
Cell c
8.0769
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2CrRu3
Tm
4.00 · 33.3%
Cr
2.00 · 16.7%
Ru
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0385
eV/atom
Formation energy
-0.2929
eV/atom
Corrected total energy
-96.3025
eV
Raw total energy
-96.3025
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
15.7452
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB2C3_9_spg194

Decomposition

Tm4Ru3 Cr TmRu2

Computed at

2023-08-17 12:07:45.560087

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: agm005681828).

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 agm005681828
data_agm005681828
_cell_length_a     5.41981
_cell_length_b     5.41981
_cell_length_c     8.07693
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       205.46828
_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 0.66667 0.33333 0.43871 1.00000
  Tm2 Tm 0.33333 0.66667 0.56129 1.00000
  Tm3 Tm 0.33333 0.66667 0.93871 1.00000
  Tm4 Tm 0.66667 0.33333 0.06129 1.00000
  Cr1 Cr 0.00000 0.00000 0.50000 1.00000
  Cr2 Cr 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.16909 0.33818 0.25000 1.00000
  Ru2 Ru 0.33819 0.16909 0.75000 1.00000
  Ru3 Ru 0.83091 0.66182 0.75000 1.00000
  Ru4 Ru 0.16909 0.83091 0.25000 1.00000
  Ru5 Ru 0.83091 0.16909 0.75000 1.00000
  Ru6 Ru 0.66181 0.83091 0.25000 1.00000
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