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Y3Ni7As4

Alexandria ALEX

Alex-ID: agm005697276 · Space group: C2/m (#12)

Basic Information

Formula
Y3Ni7As4
Alex-ID
agm005697276
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
215.94
ų
Cell a
3.9673
Å
Cell b
7.7080
Å
Cell c
7.8791
Å
α angle
70.62
°
β angle
75.42
°
γ angle
75.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Ni7As4
Y
3.00 · 21.4%
Ni
7.00 · 50.0%
As
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0382
eV/atom
Formation energy
-0.7362
eV/atom
Corrected total energy
-88.7816
eV
Raw total energy
-88.7816
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3271
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_8_spg12

Decomposition

YNiAs Y7Ni17As12 Ni

Computed at

2023-06-29 17:13:05.043610

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: agm005697276).

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 agm005697276
data_agm005697276
_cell_length_a     3.96727
_cell_length_b     7.70796
_cell_length_c     7.87908
_cell_angle_alpha  70.62074
_cell_angle_beta   75.41835
_cell_angle_gamma  75.08720
_cell_volume       215.94357
_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 0.32166 0.18764 0.16903 1.00000
  Y2 Y 0.67834 0.81236 0.83097 1.00000
  Y3 Y 0.00000 0.50000 0.50000 1.00000
  Ni1 Ni 0.31112 0.85019 0.52757 1.00000
  Ni2 Ni 0.49576 0.22321 0.78527 1.00000
  Ni3 Ni 0.85742 0.37930 0.90585 1.00000
  Ni4 Ni 0.68888 0.14981 0.47243 1.00000
  Ni5 Ni 0.14258 0.62070 0.09415 1.00000
  Ni6 Ni 0.00000 0.00000 0.00000 1.00000
  Ni7 Ni 0.50424 0.77679 0.21473 1.00000
  As1 As 0.66511 0.45130 0.21848 1.00000
  As2 As 0.33489 0.54870 0.78152 1.00000
  As3 As 0.88745 0.89651 0.32858 1.00000
  As4 As 0.11255 0.10349 0.67142 1.00000
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