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Ta14TiRu

Alexandria ALEX

Alex-ID: agm005807491 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Ta14TiRu
Alex-ID
agm005807491
Elements
3
Sites
16
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
286.02
ų
Cell a
5.7130
Å
Cell b
5.7130
Å
Cell c
9.2673
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta14TiRu
Ta
14.00 · 87.5%
Ti
1.00 · 6.3%
Ru
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0372
eV/atom
Formation energy
-0.0581
eV/atom
Corrected total energy
-184.0374
eV
Raw total energy
-184.0374
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
21.3214
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

ABC14_15_spg38

Decomposition

TiRu Ta

Computed at

2023-07-19 04:58:43.121124

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: agm005807491).

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 agm005807491
data_agm005807491
_cell_length_a     5.71296
_cell_length_b     5.71296
_cell_length_c     9.26729
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.97834
_cell_volume       286.02384
_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
  Ta1 Ta 0.12487 0.87513 0.00000 1.00000
  Ta2 Ta 0.62486 0.37514 0.00000 1.00000
  Ta3 Ta 0.12503 0.37488 0.50000 1.00000
  Ta4 Ta 0.12486 0.37511 0.00000 1.00000
  Ta5 Ta 0.62512 0.87497 0.50000 1.00000
  Ta6 Ta 0.62489 0.87514 0.00000 1.00000
  Ta7 Ta 0.38089 0.13086 0.74298 1.00000
  Ta8 Ta 0.38089 0.13086 0.25702 1.00000
  Ta9 Ta 0.86914 0.61911 0.74298 1.00000
  Ta10 Ta 0.86914 0.61911 0.25702 1.00000
  Ta11 Ta 0.36967 0.63033 0.74844 1.00000
  Ta12 Ta 0.36967 0.63033 0.25156 1.00000
  Ta13 Ta 0.88032 0.11968 0.74849 1.00000
  Ta14 Ta 0.88032 0.11968 0.25151 1.00000
  Ti1 Ti 0.12522 0.87478 0.50000 1.00000
  Ru1 Ru 0.62510 0.37490 0.50000 1.00000
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