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NbCr(H4Os)2

Alexandria ALEX

Alex-ID: agm007618010 · Space group: C2/m (#12)

Basic Information

Formula
NbCr(H4Os)2
Alex-ID
agm007618010
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
89.25
ų
Cell a
4.6920
Å
Cell b
4.9360
Å
Cell c
5.0585
Å
α angle
86.91
°
β angle
62.41
°
γ angle
61.62
°

Composition

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

Energy & Stability

Energy above hull
0.1612
eV/atom
Formation energy
0.0611
eV/atom
Corrected total energy
-67.3372
eV
Raw total energy
-67.3372
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
3.0155
Total magnetisation
1.1993
μB

Additional Information

Prototype ID

ABC2D8_1116_spg2

Decomposition

CrH NbH2 Os H2

Computed at

2025-04-29 18:26:55

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: agm007618010).

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 agm007618010
data_agm007618010
_cell_length_a     4.69203
_cell_length_b     4.93598
_cell_length_c     5.05852
_cell_angle_alpha  86.91072
_cell_angle_beta   62.40584
_cell_angle_gamma  61.62104
_cell_volume       89.24935
_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
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  H1 H 0.47735 0.20288 0.33965 1.00000
  H2 H 0.97987 0.20320 0.33969 1.00000
  H3 H 0.52265 0.79712 0.66035 1.00000
  H4 H 0.47172 0.79153 0.26275 1.00000
  H5 H 0.52828 0.20847 0.73725 1.00000
  H6 H 0.96728 0.74794 0.31695 1.00000
  H7 H 0.03272 0.25206 0.68305 1.00000
  H8 H 0.02013 0.79680 0.66031 1.00000
  Os1 Os 0.25426 0.37785 0.11387 1.00000
  Os2 Os 0.74574 0.62215 0.88613 1.00000
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