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NaCr2(CuH3)2

Alexandria ALEX

Alex-ID: agm006455329 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
NaCr2(CuH3)2
Alex-ID
agm006455329
Elements
4
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
89.56
ų
Cell a
6.0462
Å
Cell b
6.0462
Å
Cell c
6.0462
Å
α angle
42.01
°
β angle
42.01
°
γ angle
42.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCr2(CuH3)2
Na
1.00 · 9.1%
Cr
2.00 · 18.2%
Cu
2.00 · 18.2%
H
6.00 · 54.5%

Energy & Stability

Energy above hull
0.3211
eV/atom
Formation energy
0.2052
eV/atom
Corrected total energy
-46.0667
eV
Raw total energy
-46.0667
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7748
Total magnetisation
6.4911
μB

Additional Information

Prototype ID

AB2C2D6_1032_spg12

Decomposition

Na3CrH8 NaH7 CrH Cu

Computed at

2024-01-30 10:41:23

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: agm006455329).

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 agm006455329
data_agm006455329
_cell_length_a     6.04625
_cell_length_b     6.04625
_cell_length_c     6.04625
_cell_angle_alpha  42.01194
_cell_angle_beta   42.01194
_cell_angle_gamma  42.01194
_cell_volume       89.56396
_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
  Cr1 Cr 0.20914 0.20914 0.20914 1.00000
  Cr2 Cr 0.79086 0.79086 0.79086 1.00000
  Cu1 Cu 0.61691 0.61691 0.61691 1.00000
  Cu2 Cu 0.38309 0.38309 0.38309 1.00000
  H1 H 0.27472 0.80454 0.27472 1.00000
  H2 H 0.80454 0.27472 0.27472 1.00000
  H3 H 0.27472 0.27472 0.80454 1.00000
  H4 H 0.72528 0.72528 0.19546 1.00000
  H5 H 0.19546 0.72528 0.72528 1.00000
  H6 H 0.72528 0.19546 0.72528 1.00000
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