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CrNi(H4Os)2

Alexandria ALEX

Alex-ID: agm007176104 · Space group: P-1 (#2)

Basic Information

Formula
CrNi(H4Os)2
Alex-ID
agm007176104
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
98.73
ų
Cell a
4.4892
Å
Cell b
4.4267
Å
Cell c
6.2651
Å
α angle
111.11
°
β angle
89.39
°
γ angle
119.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrNi(H4Os)2
Cr
1.00 · 8.3%
Ni
1.00 · 8.3%
H
8.00 · 66.7%
Os
2.00 · 16.7%

Energy & Stability

Energy above hull
0.3031
eV/atom
Formation energy
0.2597
eV/atom
Corrected total energy
-60.6678
eV
Raw total energy
-60.6678
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
3.5870
Total magnetisation
2.5578
μB

Additional Information

Prototype ID

ABC2D8_425_spg12

Decomposition

NiH4 CrH Os H2

Computed at

2024-03-05 22:07:42.836085

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: agm007176104).

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 agm007176104
data_agm007176104
_cell_length_a     4.48919
_cell_length_b     4.42670
_cell_length_c     6.26509
_cell_angle_alpha  111.11168
_cell_angle_beta   89.39106
_cell_angle_gamma  119.67078
_cell_volume       98.73401
_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 0.50000 0.00000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  H1 H 0.76605 0.83068 0.56575 1.00000
  H2 H 0.28127 0.26082 0.57952 1.00000
  H3 H 0.23395 0.16932 0.43425 1.00000
  H4 H 0.81560 0.52103 0.75253 1.00000
  H5 H 0.18440 0.47897 0.24747 1.00000
  H6 H 0.39794 0.81532 0.78047 1.00000
  H7 H 0.60206 0.18468 0.21953 1.00000
  H8 H 0.71873 0.73918 0.42048 1.00000
  Os1 Os 0.64956 0.30452 0.94279 1.00000
  Os2 Os 0.35044 0.69548 0.05721 1.00000
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