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Zr5Ni9As7

Alexandria ALEX

Alex-ID: agm009336446 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Zr5Ni9As7
Alex-ID
agm009336446
Elements
3
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
312.51
ų
Cell a
3.8102
Å
Cell b
9.7320
Å
Cell c
9.7317
Å
α angle
60.00
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr5Ni9As7
Zr
5.00 · 23.8%
Ni
9.00 · 42.9%
As
7.00 · 33.3%

Energy & Stability

Energy above hull
0.0179
eV/atom
Formation energy
-0.7241
eV/atom
Corrected total energy
-142.5477
eV
Raw total energy
-142.5477
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.9340
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B7C9_0_spg174

Decomposition

ZrNiAs Zr2Ni4As3

Computed at

2024-05-27 19:31:48.192524

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: agm009336446).

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 agm009336446
data_agm009336446
_cell_length_a     3.81019
_cell_length_b     9.73196
_cell_length_c     9.73167
_cell_angle_alpha  59.99833
_cell_angle_beta   90.00501
_cell_angle_gamma  90.00480
_cell_volume       312.50531
_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
  Zr1 Zr 0.00002 0.66668 0.66668 1.00000
  Zr2 Zr 0.50000 0.33333 0.33333 1.00000
  Zr3 Zr 0.50000 0.76613 0.12707 1.00000
  Zr4 Zr 0.49999 0.12705 0.10681 1.00000
  Zr5 Zr 0.50001 0.10682 0.76612 1.00000
  Ni1 Ni 0.49995 0.94619 0.44505 1.00000
  Ni2 Ni 0.50007 0.44505 0.60876 1.00000
  Ni3 Ni 0.49998 0.60874 0.94621 1.00000
  Ni4 Ni 0.00015 0.87675 0.29137 1.00000
  Ni5 Ni 0.99991 0.29137 0.83187 1.00000
  Ni6 Ni 0.99999 0.83186 0.87675 1.00000
  Ni7 Ni 0.99992 0.57527 0.37205 1.00000
  Ni8 Ni 0.00005 0.37206 0.05267 1.00000
  Ni9 Ni 0.99995 0.05267 0.57526 1.00000
  As1 As 0.50008 0.71373 0.42286 1.00000
  As2 As 0.49994 0.42287 0.86340 1.00000
  As3 As 0.49998 0.86342 0.71373 1.00000
  As4 As 0.00002 1.00000 1.00000 1.00000
  As5 As 0.99997 0.56655 0.12508 1.00000
  As6 As 0.00001 0.12508 0.30836 1.00000
  As7 As 0.00003 0.30836 0.56655 1.00000
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