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NdCo(H4Os)2

Alexandria ALEX

Alex-ID: agm007166605 · Space group: P-1 (#2)

Basic Information

Formula
NdCo(H4Os)2
Alex-ID
agm007166605
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
97.67
ų
Cell a
4.5693
Å
Cell b
4.5176
Å
Cell c
6.0258
Å
α angle
112.21
°
β angle
90.30
°
γ angle
119.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdCo(H4Os)2
Nd
1.00 · 8.3%
Co
1.00 · 8.3%
H
8.00 · 66.7%
Os
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1466
eV/atom
Formation energy
-0.1525
eV/atom
Corrected total energy
-62.1035
eV
Raw total energy
-62.1035
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
3.3974
Total magnetisation
0.5066
μB

Additional Information

Prototype ID

ABC2D8_757_spg148

Decomposition

CoH NdH5Os Os H2

Computed at

2024-01-28 12:22:36.893009

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: agm007166605).

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 agm007166605
data_agm007166605
_cell_length_a     4.56931
_cell_length_b     4.51757
_cell_length_c     6.02579
_cell_angle_alpha  112.21292
_cell_angle_beta   90.29890
_cell_angle_gamma  119.23385
_cell_volume       97.67353
_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
  Nd1 Nd 0.50000 0.00000 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  H1 H 0.13092 0.26407 0.59356 1.00000
  H2 H 0.09876 0.74249 0.74382 1.00000
  H3 H 0.86908 0.73593 0.40644 1.00000
  H4 H 0.64003 0.68155 0.73810 1.00000
  H5 H 0.35997 0.31845 0.26190 1.00000
  H6 H 0.90110 0.23593 0.87233 1.00000
  H7 H 0.09890 0.76407 0.12767 1.00000
  H8 H 0.90124 0.25751 0.25618 1.00000
  Os1 Os 0.30873 0.60081 0.87866 1.00000
  Os2 Os 0.69127 0.39919 0.12134 1.00000
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