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NaCrInH6

Alexandria ALEX

Alex-ID: agm006997284 · Space group: P3m1 (#156)

Alexandria Database API

Basic Information

Formula
NaCrInH6
Alex-ID
agm006997284
Elements
4
Sites
9
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
91.75
ų
Cell a
4.7895
Å
Cell b
4.7895
Å
Cell c
4.6183
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCrInH6
Na
1.00 · 11.1%
Cr
1.00 · 11.1%
In
1.00 · 11.1%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1509
eV/atom
Formation energy
0.0263
eV/atom
Corrected total energy
-32.9139
eV
Raw total energy
-32.9139
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.1850
Total magnetisation
1.9998
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

Na3CrH8 NaH7 CrH In

Computed at

2024-10-22 08:45:05.963293

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: agm006997284).

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 agm006997284
data_agm006997284
_cell_length_a     4.78951
_cell_length_b     4.78951
_cell_length_c     4.61828
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       91.74710
_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 0.77781 1.00000
  Cr1 Cr 0.33333 0.66667 0.37106 1.00000
  In1 In 0.66667 0.33333 0.31856 1.00000
  H1 H 0.47933 0.95865 0.63119 1.00000
  H2 H 0.69174 0.84587 0.21308 1.00000
  H3 H 0.15413 0.30826 0.21308 1.00000
  H4 H 0.15413 0.84587 0.21308 1.00000
  H5 H 0.04135 0.52067 0.63119 1.00000
  H6 H 0.47933 0.52067 0.63119 1.00000
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