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Na2CuH8Se

Alexandria ALEX

Alex-ID: agm007229539 · Space group: P-1 (#2)

Basic Information

Formula
Na2CuH8Se
Alex-ID
agm007229539
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
147.67
ų
Cell a
3.4759
Å
Cell b
5.5304
Å
Cell c
9.8772
Å
α angle
72.03
°
β angle
90.64
°
γ angle
57.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2CuH8Se
Na
2.00 · 16.7%
Cu
1.00 · 8.3%
H
8.00 · 66.7%
Se
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2539
eV/atom
Formation energy
-0.0309
eV/atom
Corrected total energy
-36.5777
eV
Raw total energy
-36.5777
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.8617
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1349_spg2

Decomposition

CuH4 Na2H2Se H2

Computed at

2024-01-28 16:42:45.250206

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: agm007229539).

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 agm007229539
data_agm007229539
_cell_length_a     3.47591
_cell_length_b     5.53037
_cell_length_c     9.87717
_cell_angle_alpha  72.02739
_cell_angle_beta   90.63690
_cell_angle_gamma  57.03587
_cell_volume       147.66820
_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 0.29679 0.23795 0.70307 1.00000
  Na2 Na 0.70321 0.76205 0.29693 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  H1 H 0.20826 0.36526 0.14997 1.00000
  H2 H 0.08076 0.29902 0.13193 1.00000
  H3 H 0.18525 0.77937 0.16141 1.00000
  H4 H 0.79174 0.63474 0.85003 1.00000
  H5 H 0.91924 0.70098 0.86807 1.00000
  H6 H 0.81475 0.22063 0.83859 1.00000
  H7 H 0.33669 0.21630 0.45350 1.00000
  H8 H 0.66331 0.78370 0.54650 1.00000
  Se1 Se 0.00000 0.00000 0.50000 1.00000
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