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HEAS Data Platform · Materials Science Database

Y5Ta3(Ni4As3)4

Alexandria ALEX

Alex-ID: agm017132880 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Y5Ta3(Ni4As3)4
Alex-ID
agm017132880
Elements
4
Sites
36
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
543.41
ų
Cell a
12.6901
Å
Cell b
12.6901
Å
Cell c
3.8964
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y5Ta3(Ni4As3)4
Y
5.00 · 13.9%
Ta
3.00 · 8.3%
Ni
16.00 · 44.4%
As
12.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7241
eV/atom
Corrected total energy
-242.2758
eV
Raw total energy
-242.2757
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.2817
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B5C12D16_0_spg189

Decomposition

Y5Ta3(Ni4As3)4

Computed at

2024-08-25 00:04:18.578479

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: agm017132880).

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 agm017132880
data_agm017132880
_cell_length_a     12.69008
_cell_length_b     12.69008
_cell_length_c     3.89642
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       543.40730
_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 0.81363 0.81363 0.00000 1.00000
  Y2 Y 0.00000 0.18637 0.00000 1.00000
  Y3 Y 0.18637 0.00000 0.00000 1.00000
  Y4 Y 0.33333 0.66667 0.50000 1.00000
  Y5 Y 0.66667 0.33333 0.50000 1.00000
  Ta1 Ta 0.43603 0.43603 0.50000 1.00000
  Ta2 Ta 0.00000 0.56397 0.50000 1.00000
  Ta3 Ta 0.56397 0.00000 0.50000 1.00000
  Ni1 Ni 0.27958 0.27958 0.00000 1.00000
  Ni2 Ni 0.00000 0.72042 0.00000 1.00000
  Ni3 Ni 0.72042 0.00000 0.00000 1.00000
  Ni4 Ni 0.62398 0.81809 0.50000 1.00000
  Ni5 Ni 0.19410 0.37602 0.50000 1.00000
  Ni6 Ni 0.18191 0.80590 0.50000 1.00000
  Ni7 Ni 0.37602 0.19410 0.50000 1.00000
  Ni8 Ni 0.80590 0.18191 0.50000 1.00000
  Ni9 Ni 0.81809 0.62398 0.50000 1.00000
  Ni10 Ni 0.51566 0.63675 0.00000 1.00000
  Ni11 Ni 0.12109 0.48434 0.00000 1.00000
  Ni12 Ni 0.36325 0.87891 0.00000 1.00000
  Ni13 Ni 0.48434 0.12109 0.00000 1.00000
  Ni14 Ni 0.87891 0.36325 0.00000 1.00000
  Ni15 Ni 0.63675 0.51566 0.00000 1.00000
  Ni16 Ni 0.00000 0.00000 0.50000 1.00000
  As1 As 0.17805 0.17805 0.50000 1.00000
  As2 As 0.00000 0.82195 0.50000 1.00000
  As3 As 0.82195 0.00000 0.50000 1.00000
  As4 As 0.51994 0.83000 0.00000 1.00000
  As5 As 0.31006 0.48006 0.00000 1.00000
  As6 As 0.17000 0.68994 0.00000 1.00000
  As7 As 0.48006 0.31006 0.00000 1.00000
  As8 As 0.68994 0.17000 0.00000 1.00000
  As9 As 0.83000 0.51994 0.00000 1.00000
  As10 As 0.63800 0.63800 0.50000 1.00000
  As11 As 0.00000 0.36200 0.50000 1.00000
  As12 As 0.36200 0.00000 0.50000 1.00000
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