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Cr16NiH3

Alexandria ALEX

Alex-ID: agm006863064 · Space group: Im-3m (#229)

Alexandria Database API

Basic Information

Formula
Cr16NiH3
Alex-ID
agm006863064
Elements
3
Sites
20
Space group
Im-3m (#229)
Crystal system
cubic
Volume
221.00
ų
Cell a
6.5968
Å
Cell b
6.5968
Å
Cell c
6.5968
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr16NiH3
Cr
16.00 · 80.0%
Ni
1.00 · 5.0%
H
3.00 · 15.0%

Energy & Stability

Energy above hull
0.5334
eV/atom
Formation energy
0.5007
eV/atom
Corrected total energy
-159.4624
eV
Raw total energy
-159.4624
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.1856
Total magnetisation
7.8130
μB

Additional Information

Prototype ID

AB3C16_13_spg229

Decomposition

CrNi2 Cr CrH

Computed at

2025-04-29 16:18:01

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: agm006863064).

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 agm006863064
data_agm006863064
_cell_length_a     6.59682
_cell_length_b     6.59682
_cell_length_c     6.59682
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       220.99502
_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 0.50000 1.00000
  Cr2 Cr 0.50000 0.50000 0.50000 1.00000
  Cr3 Cr 0.50000 0.00000 0.00000 1.00000
  Cr4 Cr 0.00000 0.50000 0.00000 1.00000
  Cr5 Cr 0.50000 0.25000 0.75000 1.00000
  Cr6 Cr 0.00000 0.71373 0.71373 1.00000
  Cr7 Cr 0.00000 0.28627 0.28627 1.00000
  Cr8 Cr 0.50000 0.75000 0.25000 1.00000
  Cr9 Cr 0.28627 0.28627 0.00000 1.00000
  Cr10 Cr 0.71373 0.71373 0.00000 1.00000
  Cr11 Cr 0.75000 0.25000 0.50000 1.00000
  Cr12 Cr 0.25000 0.75000 0.50000 1.00000
  Cr13 Cr 0.25000 0.50000 0.75000 1.00000
  Cr14 Cr 0.71373 0.00000 0.71373 1.00000
  Cr15 Cr 0.75000 0.50000 0.25000 1.00000
  Cr16 Cr 0.28627 0.00000 0.28627 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  H1 H 0.00000 0.50000 0.50000 1.00000
  H2 H 0.50000 0.50000 0.00000 1.00000
  H3 H 0.50000 0.00000 0.50000 1.00000
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