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H2

Alexandria ALEX

Alex-ID: agm073137845 · Space group: P1 (#1)

Basic Information

Formula
H2
Alex-ID
agm073137845
Elements
1
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
88.70
ų
Cell a
2.7361
Å
Cell b
4.7808
Å
Cell c
6.9803
Å
α angle
96.58
°
β angle
101.66
°
γ angle
91.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H2
H
12.00 · 100.0%

Energy & Stability

Energy above hull
0.0077
eV/atom
Formation energy
0.0077
eV/atom
Corrected total energy
-38.8768
eV
Raw total energy
-40.2766
eV

Electronic Structure

Indirect band gap
8.4888
eV
Direct band gap
8.4888
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A_832_spg6

Decomposition

H2

Computed at

2025-01-31 17:50:23

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: agm073137845).

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 agm073137845
data_agm073137845
_cell_length_a     2.73606
_cell_length_b     4.78085
_cell_length_c     6.98031
_cell_angle_alpha  96.58062
_cell_angle_beta   101.66349
_cell_angle_gamma  91.67582
_cell_volume       88.70376
_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 0.30894 0.68557 0.34350 1.00000
  H2 H 0.14581 0.87619 0.62323 1.00000
  H3 H 0.79993 0.07612 0.31799 1.00000
  H4 H 0.67005 0.42315 0.65181 1.00000
  H5 H 0.65198 0.69569 0.98096 1.00000
  H6 H 0.36290 0.22833 0.03312 1.00000
  H7 H 0.49169 0.58051 0.31946 1.00000
  H8 H 0.04732 0.85539 0.71333 1.00000
  H9 H 0.00110 0.19117 0.35122 1.00000
  H10 H 0.52072 0.30723 0.68056 1.00000
  H11 H 0.85938 0.80572 0.01949 1.00000
  H12 H 0.14017 0.27492 0.96532 1.00000
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