H2

Elasticity Data ELA

MP-ID: mp-634659 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

MP-ID

mp-634659

Elements

Sites

Density

0.0419

g/cm³

Volume

39.99

Å³

Cell a

3.8386

Cell b

3.8386

Cell c

3.8386

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 7)

2θ	d (Å)	I	hkl
28.48	3.1342	100.0	(1,1,1)
33.00	2.7143	41.3	(1,1,0)
47.37	1.9193	14.3	(2,1,1)
56.20	1.6368	10.6	(2,2,1)
58.94	1.5671	2.6	(2,2,2)
76.49	1.2454	1.5	(3,2,2)
78.85	1.2139	1.2	(3,2,1)

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Energy Properties

Formation Energy/atom

2.33094

eV/atom

Energy/atom

-1.12417

eV/atom

Energy above Hull

2.3309

eV/atom

Uncorrected Energy

-1.1242

eV/atom

Volume/atom

39.99

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.025000

μB/Å³

Elastic Properties

K_VRH

0.157

GPa

G_VRH

0.048

GPa

Young's Modulus E

GPa

Poisson Ratio ν

0.361

Pugh Ratio K/G

3.271

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

1.099

Lame λ

0.125

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 1.000

Element Family

Alkali-AlkEarth

Solute Fraction

0.000

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.0990

Homogeneous Poisson ν

0.3610

Homogeneity

0.3610

Related Tasks

Related computation task IDs (1)

aaaeguoz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-634659

Reference Citation

The crystal structure and related material properties of H2 were obtained from the Materials Project database (MP-ID: mp-634659, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_H2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.83856593
_cell_length_b   3.83856593
_cell_length_c   3.83856593
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   H2
_chemical_formula_sum   H1
_cell_volume   39.99373969
_cell_formula_units_Z   0
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  H  H0  1  0.00000000  0.00000000  0.00000000  1.0

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