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Na(FeH2)4

Alexandria ALEX

Alex-ID: agm006575005 · Space group: C2/m (#12)

Basic Information

Formula
Na(FeH2)4
Alex-ID
agm006575005
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
123.03
ų
Cell a
5.0180
Å
Cell b
5.0180
Å
Cell c
7.0280
Å
α angle
58.93
°
β angle
58.93
°
γ angle
59.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(FeH2)4
Na
1.00 · 7.7%
Fe
4.00 · 30.8%
H
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0560
eV/atom
Formation energy
-0.0637
eV/atom
Corrected total energy
-61.9161
eV
Raw total energy
-61.9161
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
6.8721
Total magnetisation
6.1497
μB

Additional Information

Prototype ID

AB4C8_84_spg12

Decomposition

NaH9 FeH Na3FeH7

Computed at

2024-02-29 18:49:33.266541

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: agm006575005).

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 agm006575005
data_agm006575005
_cell_length_a     5.01802
_cell_length_b     5.01802
_cell_length_c     7.02805
_cell_angle_alpha  58.93363
_cell_angle_beta   58.93363
_cell_angle_gamma  59.93916
_cell_volume       123.02700
_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 0.00000 1.00000
  Fe1 Fe 0.75163 0.24837 0.50000 1.00000
  Fe2 Fe 0.24837 0.75163 0.50000 1.00000
  Fe3 Fe 0.75239 0.75239 0.49611 1.00000
  Fe4 Fe 0.24761 0.24761 0.50389 1.00000
  H1 H 0.49649 0.99958 0.33162 1.00000
  H2 H 0.99958 0.49649 0.33162 1.00000
  H3 H 0.49509 0.49509 0.33565 1.00000
  H4 H 0.99985 0.99985 0.32689 1.00000
  H5 H 0.00015 0.00015 0.67311 1.00000
  H6 H 0.50491 0.50491 0.66435 1.00000
  H7 H 0.00042 0.50351 0.66838 1.00000
  H8 H 0.50351 0.00042 0.66838 1.00000
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