Navigation

HEAS Data Platform · Materials Science Database

H2SO4

Elasticity Data ELA

MP-ID: mp-690733 · Space group: C2/c (#15)

Basic Information

Formula
H2SO4
MP-ID
mp-690733
Elements
3
Sites
14
Density
2.1844
g/cm³
Volume
149.12
ų
Cell a
4.6698
Å
Cell b
4.6698
Å
Cell c
8.5323
Å
α Angle
71.24
°
β Angle
108.76
°
γ Angle
120.35
°
Space Group
C2/c
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
22.44 3.9621 60.6 (0,0,2)
22.49 3.9526 80.3 (1,0,0)
23.11 3.8490 18.1 (1,0,-1)
23.65 3.7626 61.8 (1,-1,0)
25.92 3.4381 21.8 (1,-1,-2)
27.10 3.2903 46.8 (1,0,1)
28.63 3.1183 100.0 (1,0,-2)
35.05 2.5601 5.1 (1,0,2)
37.07 2.4251 14.0 (1,0,-3)
38.61 2.3319 19.6 (2,-1,-1)
39.74 2.2682 3.3 (2,-1,-2)
43.00 2.1037 5.0 (1,-1,-4)
44.06 2.0554 1.5 (2,-1,-3)
45.07 2.0117 3.3 (2,0,-1)
45.26 2.0036 7.8 (1,1,2)
45.92 1.9763 1.6 (2,0,0)
46.15 1.9668 17.8 (2,-1,1)
47.14 1.9278 15.9 (1,0,-4)
47.23 1.9245 7.7 (2,0,-2)
48.38 1.8813 4.5 (2,-2,0)
49.67 1.8355 7.8 (2,0,1)
50.91 1.7935 8.1 (2,-1,-4)
52.46 1.7441 3.5 (1,1,3)
59.27 1.5591 9.1 (2,0,-4)
Get direct link

Energy Properties

Formation Energy/atom
-1.53774
eV/atom
Energy/atom
-5.92625
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-6.7552
eV/atom
Volume/atom
10.65
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
6.110
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
10.776
GPa
GVRH
6.367
GPa
Young's Modulus E
15.958
GPa
Poisson Ratio ν
0.253
Pugh Ratio K/G
1.692
Vickers Hardness Est.
0.191
GPa
Ductility
Ductile
Anisotropy
14.105
Lame λ
6.531
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
14.1050
Homogeneous Poisson ν
0.2530
Debye Temperature
372.4
K
Sound Velocity
1,896.1
m/s
Homogeneity
0.2530

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-690733
Reference Citation

The crystal structure and related material properties of H2SO4 were obtained from the Materials Project database (MP-ID: mp-690733, database version v2026.09.28).

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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_H2SO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.66978249
_cell_length_b   4.66978249
_cell_length_c   8.53224817
_cell_angle_alpha   71.23882177
_cell_angle_beta   108.76117823
_cell_angle_gamma   120.35272107
_symmetry_Int_Tables_number   1
_chemical_formula_structural   H2SO4
_chemical_formula_sum   'H4 S2 O8'
_cell_volume   149.11752400
_cell_formula_units_Z   2
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  0.51857473  0.78439077  0.86488867  1.0
  H  H1  1  0.78439077  0.51857473  0.63511133  1.0
  H  H2  1  0.48142527  0.21560923  0.13511133  1.0
  H  H3  1  0.21560923  0.48142527  0.36488867  1.0
  S  S4  1  0.92773018  0.92773018  0.75000000  1.0
  S  S5  1  0.07226982  0.07226982  0.25000000  1.0
  O  O6  1  0.71736293  0.73752871  0.88971530  1.0
  O  O7  1  0.73752871  0.71736293  0.61028470  1.0
  O  O8  1  0.28263707  0.26247129  0.11028470  1.0
  O  O9  1  0.26247129  0.28263707  0.38971530  1.0
  O  O10  1  0.24811282  0.92701752  0.82361437  1.0
  O  O11  1  0.92701752  0.24811282  0.67638563  1.0
  O  O12  1  0.75188718  0.07298248  0.17638563  1.0
  O  O13  1  0.07298248  0.75188718  0.32361437  1.0
Get direct link