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CaYTi2(Al8Ru3)2

Alexandria ALEX

Alex-ID: agm010636133 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
CaYTi2(Al8Ru3)2
Alex-ID
agm010636133
Elements
5
Sites
26
Space group
Cm (#8)
Crystal system
monoclinic
Volume
418.83
ų
Cell a
6.9255
Å
Cell b
6.9255
Å
Cell c
12.9103
Å
α angle
91.11
°
β angle
91.11
°
γ angle
42.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaYTi2(Al8Ru3)2
Ca
1.00 · 3.8%
Y
1.00 · 3.8%
Ti
2.00 · 7.7%
Al
16.00 · 61.5%
Ru
6.00 · 23.1%

Energy & Stability

Energy above hull
0.2219
eV/atom
Formation energy
-0.4080
eV/atom
Corrected total energy
-150.4460
eV
Raw total energy
-150.4460
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.9484
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6E16_0_spg8

Decomposition

Ti(AlRu)2 Y3(Al3Ru)4 Al2Ru CaAl2 TiAl2

Computed at

2024-06-28 13:22:19.681845

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: agm010636133).

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 agm010636133
data_agm010636133
_cell_length_a     6.92553
_cell_length_b     6.92553
_cell_length_c     12.91034
_cell_angle_alpha  91.10883
_cell_angle_beta   91.10883
_cell_angle_gamma  42.57320
_cell_volume       418.83081
_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
  Ca1 Ca 0.50000 0.50000 0.50010 1.00000
  Y1 Y 0.00148 0.00148 0.00155 1.00000
  Ti1 Ti 0.68962 0.68962 0.69084 1.00000
  Ti2 Ti 0.19010 0.19010 0.18883 1.00000
  Al1 Al 0.61189 0.61189 0.88852 1.00000
  Al2 Al 0.11369 0.11369 0.38691 1.00000
  Al3 Al 0.88727 0.88727 0.61321 1.00000
  Al4 Al 0.38819 0.38819 0.11230 1.00000
  Al5 Al 0.11936 0.11936 0.62012 1.00000
  Al6 Al 0.61959 0.61959 0.11894 1.00000
  Al7 Al 0.37161 0.37161 0.87242 1.00000
  Al8 Al 0.87178 0.87178 0.37087 1.00000
  Al9 Al 0.74829 0.24621 0.75359 1.00000
  Al10 Al 0.24919 0.74823 0.25261 1.00000
  Al11 Al 0.24621 0.74829 0.75359 1.00000
  Al12 Al 0.74823 0.24919 0.25261 1.00000
  Al13 Al 0.50228 0.00399 0.49773 1.00000
  Al14 Al 0.00211 0.50358 0.99802 1.00000
  Al15 Al 0.00399 0.50228 0.49773 1.00000
  Al16 Al 0.50358 0.00211 0.99802 1.00000
  Ru1 Ru 0.32139 0.32139 0.67020 1.00000
  Ru2 Ru 0.82430 0.82430 0.16797 1.00000
  Ru3 Ru 0.16796 0.16796 0.82482 1.00000
  Ru4 Ru 0.67023 0.67023 0.32160 1.00000
  Ru5 Ru 0.82356 0.82356 0.82506 1.00000
  Ru6 Ru 0.32413 0.32413 0.32185 1.00000
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