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NaH7C2

Alexandria ALEX

Alex-ID: agm006201286 · Space group: P1 (#1)

Basic Information

Formula
NaH7C2
Alex-ID
agm006201286
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
114.30
ų
Cell a
7.2451
Å
Cell b
7.7268
Å
Cell c
3.7845
Å
α angle
117.41
°
β angle
37.43
°
γ angle
111.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaH7C2
H
7.00 · 70.0%
C
2.00 · 20.0%
Na
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0737
eV/atom
Formation energy
-0.2606
eV/atom
Corrected total energy
-45.0511
eV
Raw total energy
-45.0511
eV

Electronic Structure

Indirect band gap
2.2487
eV
Direct band gap
2.3493
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_1186_spg1

Decomposition

H4C NaH C

Computed at

2023-10-26 13:59:45

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: agm006201286).

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 agm006201286
data_agm006201286
_cell_length_a     7.24510
_cell_length_b     7.72680
_cell_length_c     3.78447
_cell_angle_alpha  117.40962
_cell_angle_beta   37.42505
_cell_angle_gamma  111.37416
_cell_volume       114.29823
_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
  H1 H 0.23796 0.02922 0.22594 1.00000
  H2 H 0.82434 0.76726 0.61402 1.00000
  H3 H 0.62958 0.53955 0.67843 1.00000
  H4 H 0.27276 0.15197 0.87597 1.00000
  H5 H 0.52023 0.71751 0.33291 1.00000
  H6 H 0.23131 0.29111 0.46470 1.00000
  H7 H 0.87632 0.59336 0.71921 1.00000
  C1 C 0.15619 0.15650 0.31651 1.00000
  C2 C 0.71272 0.65438 0.83661 1.00000
  Na1 Na 0.77097 0.15652 0.40387 1.00000
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