Navigation

HEAS Data Platform · Materials Science Database

NaV(CuH4)2

Alexandria ALEX

Alex-ID: agm007205683 · Space group: C2/m (#12)

Basic Information

Formula
NaV(CuH4)2
Alex-ID
agm007205683
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
102.25
ų
Cell a
4.3309
Å
Cell b
4.8813
Å
Cell c
6.3566
Å
α angle
102.08
°
β angle
110.03
°
γ angle
116.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaV(CuH4)2
Na
1.00 · 8.3%
V
1.00 · 8.3%
Cu
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1577
eV/atom
Formation energy
0.0026
eV/atom
Corrected total energy
-44.6441
eV
Raw total energy
-44.6441
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
4.2830
Total magnetisation
1.3424
μB

Additional Information

Prototype ID

ABC2D8_282_spg2

Decomposition

NaH7 VH2 Na2CuH3 Cu

Computed at

2024-01-28 16:51:35.109817

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: agm007205683).

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 agm007205683
data_agm007205683
_cell_length_a     4.33093
_cell_length_b     4.88130
_cell_length_c     6.35661
_cell_angle_alpha  102.07791
_cell_angle_beta   110.02524
_cell_angle_gamma  116.31253
_cell_volume       102.25000
_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
  V1 V 0.00000 0.50000 0.50000 1.00000
  Cu1 Cu 0.40587 0.20108 0.60943 1.00000
  Cu2 Cu 0.59413 0.79892 0.39057 1.00000
  H1 H 0.35066 0.49562 0.75545 1.00000
  H2 H 0.90233 0.49620 0.75586 1.00000
  H3 H 0.64934 0.50438 0.24455 1.00000
  H4 H 0.97169 0.12047 0.36304 1.00000
  H5 H 0.02831 0.87953 0.63696 1.00000
  H6 H 0.51136 0.12051 0.36305 1.00000
  H7 H 0.48864 0.87949 0.63695 1.00000
  H8 H 0.09767 0.50380 0.24414 1.00000
Get direct link