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Cr2Ni6H

Alexandria ALEX

Alex-ID: agm005778214 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Cr2Ni6H
Alex-ID
agm005778214
Elements
3
Sites
18
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
184.74
ų
Cell a
5.0836
Å
Cell b
5.0836
Å
Cell c
7.1487
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2Ni6H
Cr
4.00 · 22.2%
Ni
12.00 · 66.7%
H
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0302
eV/atom
Formation energy
-0.0118
eV/atom
Corrected total energy
-114.5924
eV
Raw total energy
-114.5924
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
20.5594
Total magnetisation
10.5021
μB

Additional Information

Prototype ID

AB2C6_729_spg225

Decomposition

CrNi2 NiH Ni

Computed at

2023-07-12 19:30:48.746987

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: agm005778214).

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 agm005778214
data_agm005778214
_cell_length_a     5.08364
_cell_length_b     5.08358
_cell_length_c     7.14870
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99904
_cell_angle_gamma  90.00000
_cell_volume       184.74457
_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 0.99991 0.50000 0.74996 1.00000
  Cr2 Cr 0.50009 1.00000 0.75004 1.00000
  Cr3 Cr 0.49991 0.00000 0.24996 1.00000
  Cr4 Cr 0.00009 0.50000 0.25004 1.00000
  Ni1 Ni 0.99996 0.00000 0.24682 1.00000
  Ni2 Ni 0.74716 0.74723 0.49997 1.00000
  Ni3 Ni 0.75281 0.75280 0.00003 1.00000
  Ni4 Ni 0.74719 0.25280 0.49997 1.00000
  Ni5 Ni 0.75284 0.24723 0.00003 1.00000
  Ni6 Ni 0.50004 0.50000 0.25318 1.00000
  Ni7 Ni 0.00004 1.00000 0.75318 1.00000
  Ni8 Ni 0.25284 0.25277 0.50003 1.00000
  Ni9 Ni 0.24719 0.24720 0.99997 1.00000
  Ni10 Ni 0.25281 0.74720 0.50003 1.00000
  Ni11 Ni 0.24716 0.75277 0.99997 1.00000
  Ni12 Ni 0.49996 0.50000 0.74682 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
  H2 H 0.00000 0.00000 0.50000 1.00000
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