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Na2FeCuH8

Alexandria ALEX

Alex-ID: agm007432933 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Na2FeCuH8
Alex-ID
agm007432933
Elements
4
Sites
12
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
103.82
ų
Cell a
3.5806
Å
Cell b
2.8353
Å
Cell c
10.2263
Å
α angle
90.13
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2FeCuH8
Na
2.00 · 16.7%
Fe
1.00 · 8.3%
Cu
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.3221
eV/atom
Formation energy
0.1453
eV/atom
Corrected total energy
-39.4344
eV
Raw total energy
-39.4344
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
3.0265
Total magnetisation
1.2618
μB

Additional Information

Prototype ID

ABC2D8_1895_spg47

Decomposition

Na3FeH7 FeH Cu CuH4

Computed at

2024-02-08 13:00:53

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: agm007432933).

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 agm007432933
data_agm007432933
_cell_length_a     3.58057
_cell_length_b     2.83527
_cell_length_c     10.22631
_cell_angle_alpha  90.13293
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       103.81632
_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 0.50246 0.73077 1.00000
  Na2 Na 0.50000 0.49754 0.26923 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  H1 H 0.00000 0.49921 0.40306 1.00000
  H2 H 0.36418 0.00404 0.89769 1.00000
  H3 H 0.36418 0.99596 0.10231 1.00000
  H4 H 0.00000 0.50079 0.59694 1.00000
  H5 H 0.63582 0.99596 0.10231 1.00000
  H6 H 0.63582 0.00404 0.89769 1.00000
  H7 H 0.50000 0.99939 0.44894 1.00000
  H8 H 0.50000 0.00061 0.55106 1.00000
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