H2
Alexandria ALEXAlex-ID: agm070905652 · Space group: P1 (#1)
Basic Information
Formula
H2
Alex-ID
agm070905652
Elements
1
Sites
48
Space group
P1 (#1)
Crystal system
triclinic
Volume
347.99
ų
Cell a
8.2935
Å
Cell b
7.1848
Å
Cell c
7.0630
Å
α angle
108.90
°
β angle
63.85
°
γ angle
109.67
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
H2
H
48.00 · 100.0%
Energy & Stability
Energy above hull
0.0133
eV/atom
Formation energy
0.0133
eV/atom
Corrected total energy
-155.5074
eV
Raw total energy
-160.8344
eV
Electronic Structure
Indirect band gap
8.3259
eV
Direct band gap
8.5324
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A_991_spg1
Decomposition
H2
Computed at
2024-08-13 16:51:35.901359
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: agm070905652).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm070905652
data_agm070905652
_cell_length_a 8.29354
_cell_length_b 7.18480
_cell_length_c 7.06298
_cell_angle_alpha 108.90264
_cell_angle_beta 63.85312
_cell_angle_gamma 109.66975
_cell_volume 347.98800
_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 0.73320 0.71667 0.74052 1.00000
H2 H 0.67954 0.16961 0.42271 1.00000
H3 H 0.33974 0.82126 0.57910 1.00000
H4 H 0.16549 0.48132 0.55000 1.00000
H5 H 0.43566 0.33659 0.85044 1.00000
H6 H 0.85127 0.45240 0.72229 1.00000
H7 H 0.23185 0.01598 0.93226 1.00000
H8 H 0.37137 0.23418 0.22616 1.00000
H9 H 0.60058 0.22001 0.46898 1.00000
H10 H 0.03663 0.36108 0.98366 1.00000
H11 H 0.91707 0.64428 0.02223 1.00000
H12 H 0.78058 0.89774 0.44588 1.00000
H13 H 0.13576 0.87812 0.31902 1.00000
H14 H 0.29580 0.10812 0.55959 1.00000
H15 H 0.89845 0.60364 0.35281 1.00000
H16 H 0.84147 0.01192 0.00008 1.00000
H17 H 0.26089 0.19717 0.57420 1.00000
H18 H 0.72181 0.32821 0.04046 1.00000
H19 H 0.66809 0.78441 0.78251 1.00000
H20 H 0.58311 0.59916 0.16817 1.00000
H21 H 0.47518 0.49321 0.48670 1.00000
H22 H 0.15880 0.03107 0.90747 1.00000
H23 H 0.29027 0.69700 0.93669 1.00000
H24 H 0.88009 0.51166 0.39358 1.00000
H25 H 0.75306 0.40678 0.73241 1.00000
H26 H 0.99431 0.22587 0.37987 1.00000
H27 H 0.44386 0.92225 0.14710 1.00000
H28 H 0.72556 0.30808 0.13587 1.00000
H29 H 0.19177 0.56783 0.25239 1.00000
H30 H 0.13340 0.35081 0.94634 1.00000
H31 H 0.88745 0.13466 0.70922 1.00000
H32 H 0.55634 0.07823 0.86080 1.00000
H33 H 0.34784 0.30122 0.18486 1.00000
H34 H 0.56504 0.05462 0.74584 1.00000
H35 H 0.56892 0.54131 0.49126 1.00000
H36 H 0.00838 0.71148 0.97306 1.00000
H37 H 0.84838 0.97577 0.08371 1.00000
H38 H 0.45055 0.44211 0.84024 1.00000
H39 H 0.52624 0.98264 0.17521 1.00000
H40 H 0.14825 0.48059 0.66320 1.00000
H41 H 0.10335 0.93201 0.27264 1.00000
H42 H 0.29040 0.61064 0.24110 1.00000
H43 H 0.61508 0.66617 0.09054 1.00000
H44 H 0.73237 0.84075 0.36901 1.00000
H45 H 0.36201 0.72247 0.83217 1.00000
H46 H 0.00767 0.22653 0.26812 1.00000
H47 H 0.42455 0.84433 0.48266 1.00000
H48 H 0.96250 0.07804 0.65692 1.00000
