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NaDy(Co2H3)2

Alexandria ALEX

Alex-ID: agm006803473 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
NaDy(Co2H3)2
Alex-ID
agm006803473
Elements
4
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
108.92
ų
Cell a
4.3971
Å
Cell b
4.3971
Å
Cell c
6.5053
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaDy(Co2H3)2
Na
1.00 · 8.3%
Dy
1.00 · 8.3%
Co
4.00 · 33.3%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2936
eV/atom
Formation energy
-0.0596
eV/atom
Corrected total energy
-54.5718
eV
Raw total energy
-54.5718
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6412
Total magnetisation
5.3408
μB

Additional Information

Prototype ID

ABC4D6_5_spg191

Decomposition

DyCoH4 Na3CoH6 Co

Computed at

2024-07-09 19:30:57.880899

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: agm006803473).

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 agm006803473
data_agm006803473
_cell_length_a     4.39706
_cell_length_b     4.39706
_cell_length_c     6.50533
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       108.92404
_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 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.00000 0.00000 0.50000 1.00000
  Co1 Co 0.66667 0.33333 0.18087 1.00000
  Co2 Co 0.33333 0.66667 0.18087 1.00000
  Co3 Co 0.33333 0.66667 0.81913 1.00000
  Co4 Co 0.66667 0.33333 0.81913 1.00000
  H1 H 0.50000 0.50000 0.34340 1.00000
  H2 H 0.50000 0.50000 0.65660 1.00000
  H3 H 0.50000 0.00000 0.34340 1.00000
  H4 H 0.00000 0.50000 0.34340 1.00000
  H5 H 0.50000 0.00000 0.65660 1.00000
  H6 H 0.00000 0.50000 0.65660 1.00000
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