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NaZn2CrH8

Alexandria ALEX

Alex-ID: agm007744985 · Space group: P-1 (#2)

Basic Information

Formula
NaZn2CrH8
Alex-ID
agm007744985
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
150.94
ų
Cell a
4.9333
Å
Cell b
6.2203
Å
Cell c
5.4333
Å
α angle
114.96
°
β angle
90.15
°
γ angle
87.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaZn2CrH8
Na
1.00 · 8.3%
Zn
2.00 · 16.7%
Cr
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1463
eV/atom
Formation energy
0.0352
eV/atom
Corrected total energy
-38.9945
eV
Raw total energy
-38.9945
eV

Electronic Structure

Indirect band gap
1.6270
eV
Direct band gap
1.6642
eV
DOS at Fermi level
0.0000
Total magnetisation
2.9999
μB

Additional Information

Prototype ID

ABC2D8_990_spg2

Decomposition

NaZnH9 ZnH2 Na2ZnH4 CrH

Computed at

2024-02-08 05:41:35

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: agm007744985).

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 agm007744985
data_agm007744985
_cell_length_a     4.93335
_cell_length_b     6.22033
_cell_length_c     5.43333
_cell_angle_alpha  114.96431
_cell_angle_beta   90.15283
_cell_angle_gamma  87.15371
_cell_volume       150.93799
_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
  Zn1 Zn 0.74307 0.61556 0.30559 1.00000
  Zn2 Zn 0.25693 0.38444 0.69441 1.00000
  Cr1 Cr 0.50000 0.00000 0.50000 1.00000
  H1 H 0.92537 0.38767 0.17978 1.00000
  H2 H 0.59757 0.29018 0.58197 1.00000
  H3 H 0.07463 0.61233 0.82022 1.00000
  H4 H 0.33402 0.14774 0.81349 1.00000
  H5 H 0.66598 0.85226 0.18651 1.00000
  H6 H 0.21277 0.10788 0.39559 1.00000
  H7 H 0.78723 0.89212 0.60441 1.00000
  H8 H 0.40243 0.70982 0.41803 1.00000
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