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NaCrCdH6

Alexandria ALEX

Alex-ID: agm005102391 · Space group: P4_2nm (#102)

Alexandria Database API

Basic Information

Formula
NaCrCdH6
Alex-ID
agm005102391
Elements
4
Sites
18
Space group
P4_2nm (#102)
Crystal system
tetragonal
Volume
191.15
ų
Cell a
4.6089
Å
Cell b
4.6089
Å
Cell c
8.9989
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCrCdH6
Na
2.00 · 11.1%
Cr
2.00 · 11.1%
Cd
2.00 · 11.1%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1642
eV/atom
Formation energy
0.0335
eV/atom
Corrected total energy
-62.0056
eV
Raw total energy
-62.0056
eV

Electronic Structure

Indirect band gap
1.0695
eV
Direct band gap
1.0946
eV
DOS at Fermi level
-0.0490
Total magnetisation
5.9883
μB

Additional Information

Prototype ID

ABCD6_13_spg102

Decomposition

CrH Na3CrH7 Cd CdH4

Computed at

2022-08-07 17:51:46.773354

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: agm005102391).

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 agm005102391
data_agm005102391
_cell_length_a     4.60887
_cell_length_b     4.60887
_cell_length_c     8.99886
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       191.15089
_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 0.50000 0.50000 0.50039 1.00000
  Na2 Na 0.00000 0.00000 0.00039 1.00000
  Cr1 Cr 0.50000 0.50000 0.83578 1.00000
  Cr2 Cr 0.00000 0.00000 0.33578 1.00000
  Cd1 Cd 0.50000 0.50000 0.16782 1.00000
  Cd2 Cd 0.00000 0.00000 0.66782 1.00000
  H1 H 0.17398 0.82602 0.48092 1.00000
  H2 H 0.82602 0.17398 0.48092 1.00000
  H3 H 0.32602 0.32602 0.98092 1.00000
  H4 H 0.67398 0.67398 0.98092 1.00000
  H5 H 0.19261 0.80739 0.20213 1.00000
  H6 H 0.80739 0.19261 0.20213 1.00000
  H7 H 0.30739 0.30739 0.70213 1.00000
  H8 H 0.69261 0.69261 0.70213 1.00000
  H9 H 0.76578 0.23422 0.81495 1.00000
  H10 H 0.23422 0.76578 0.81495 1.00000
  H11 H 0.73422 0.73422 0.31495 1.00000
  H12 H 0.26578 0.26578 0.31495 1.00000
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