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Na2CrCoH8

Alexandria ALEX

Alex-ID: agm007229485 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Na2CrCoH8
Alex-ID
agm007229485
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
108.54
ų
Cell a
5.0125
Å
Cell b
5.0125
Å
Cell c
4.9763
Å
α angle
88.69
°
β angle
88.69
°
γ angle
60.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2CrCoH8
Na
2.00 · 16.7%
Cr
1.00 · 8.3%
Co
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1197
eV/atom
Formation energy
-0.0712
eV/atom
Corrected total energy
-46.1573
eV
Raw total energy
-46.1573
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0397
eV
DOS at Fermi level
1.4676
Total magnetisation
3.1185
μB

Additional Information

Prototype ID

ABC2D8_312_spg164

Decomposition

Na3Co2H9 NaH9 CrH Na3CoH6

Computed at

2024-04-07 08:22:50

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: agm007229485).

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 agm007229485
data_agm007229485
_cell_length_a     5.01247
_cell_length_b     5.01247
_cell_length_c     4.97628
_cell_angle_alpha  88.69329
_cell_angle_beta   88.69329
_cell_angle_gamma  60.27800
_cell_volume       108.54202
_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
  Na1 Na 0.66591 0.66591 0.17389 1.00000
  Na2 Na 0.33409 0.33409 0.82611 1.00000
  Cr1 Cr 0.00000 0.00000 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  H1 H 0.86230 0.86230 0.79211 1.00000
  H2 H 0.27843 0.85132 0.78772 1.00000
  H3 H 0.85132 0.27843 0.78772 1.00000
  H4 H 0.13770 0.13770 0.20789 1.00000
  H5 H 0.72157 0.14868 0.21228 1.00000
  H6 H 0.14868 0.72157 0.21228 1.00000
  H7 H 0.80276 0.80276 0.53561 1.00000
  H8 H 0.19724 0.19724 0.46439 1.00000
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