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HEAS Data Platform · Materials Science Database

CrNi6As

Alexandria ALEX

Alex-ID: agm005804480 · Space group: I4/mmm (#139)

Basic Information

Formula
CrNi6As
Alex-ID
agm005804480
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
91.67
ų
Cell a
3.5790
Å
Cell b
3.5790
Å
Cell c
7.5911
Å
α angle
76.36
°
β angle
76.37
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrNi6As
Cr
1.00 · 12.5%
Ni
6.00 · 75.0%
As
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0962
eV/atom
Formation energy
-0.0207
eV/atom
Corrected total energy
-49.1415
eV
Raw total energy
-49.1415
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
13.4143
Total magnetisation
3.3278
μB

Additional Information

Prototype ID

ABC6_255_spg139

Decomposition

CrNi2 Ni8As3 Ni

Computed at

2023-07-24 18:47:01.163629

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: agm005804480).

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 agm005804480
data_agm005804480
_cell_length_a     3.57899
_cell_length_b     3.57900
_cell_length_c     7.59113
_cell_angle_alpha  76.36373
_cell_angle_beta   76.36543
_cell_angle_gamma  89.99763
_cell_volume       91.67366
_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
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.75074 0.75070 0.49859 1.00000
  Ni2 Ni 0.62840 0.12841 0.74315 1.00000
  Ni3 Ni 0.12845 0.62842 0.74315 1.00000
  Ni4 Ni 0.37160 0.87159 0.25685 1.00000
  Ni5 Ni 0.24926 0.24930 0.50141 1.00000
  Ni6 Ni 0.87155 0.37158 0.25685 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
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