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Y3Tm3Ru4

Alexandria ALEX

Alex-ID: agm008989142 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Y3Tm3Ru4
Alex-ID
agm008989142
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
226.38
ų
Cell a
7.2540
Å
Cell b
7.2540
Å
Cell c
4.3022
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Tm3Ru4
Y
3.00 · 30.0%
Tm
3.00 · 30.0%
Ru
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1094
eV/atom
Formation energy
-0.2833
eV/atom
Corrected total energy
-72.7396
eV
Raw total energy
-72.7396
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
9.8897
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_15_spg38

Decomposition

Y2Ru Tm4Ru3 YRu2

Computed at

2024-03-19 07:33:29

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: agm008989142).

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 agm008989142
data_agm008989142
_cell_length_a     7.25396
_cell_length_b     7.25396
_cell_length_c     4.30216
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.27649
_cell_volume       226.37674
_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
  Y1 Y 0.82812 0.82812 0.50000 1.00000
  Y2 Y 0.32706 0.67285 0.50000 1.00000
  Y3 Y 0.67285 0.32706 0.50000 1.00000
  Tm1 Tm 0.50055 0.00030 0.00000 1.00000
  Tm2 Tm 0.00030 0.50055 0.00000 1.00000
  Tm3 Tm 0.17282 0.17282 0.50000 1.00000
  Ru1 Ru 0.62019 0.62019 0.00000 1.00000
  Ru2 Ru 0.37046 0.37046 0.00000 1.00000
  Ru3 Ru 0.88063 0.12703 0.00000 1.00000
  Ru4 Ru 0.12703 0.88063 0.00000 1.00000
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