H2O

Traditional Materials TRA

MP-ID: mp-990441 · Space group: Ibam (#72)

Materials Project API

Basic Information

Formula

H2O

MP-ID

mp-990441

Elements

Sites

Density

1.2035

g/cm³

Volume

198.85

Å³

Cell a

6.5366

Cell b

6.5366

Cell c

6.5366

α Angle

127.16

β Angle

104.73

γ Angle

98.15

Space Group

Ibam

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
18.44	4.8121	32.8	(1,0,-1)
22.27	3.9915	100.0	(1,-1,1)
28.19	3.1658	30.1	(2,0,-1)
29.07	3.0722	16.1	(1,-2,1)
30.74	2.9087	27.7	(1,-1,-1)
34.45	2.6036	4.2	(2,-1,-1)
35.01	2.5627	6.0	(2,1,-2)
38.29	2.3507	16.8	(2,-2,0)
41.89	2.1565	2.5	(1,2,-3)
42.21	2.1410	14.5	(2,2,-2)
42.93	2.1067	45.7	(1,-3,2)
45.97	1.9741	1.4	(3,0,-2)
47.51	1.9137	8.1	(3,-2,0)
48.11	1.8912	7.7	(2,-1,-2)
48.23	1.8867	10.0	(1,3,-3)
53.12	1.7243	6.7	(3,1,-3)
53.62	1.7091	4.6	(3,-2,-1)
56.92	1.6177	3.7	(4,-1,-1)
57.45	1.6040	3.9	(3,0,-3)
58.29	1.5829	4.2	(4,0,-2)
62.39	1.4884	3.3	(4,-1,-2)
63.18	1.4717	2.3	(4,-2,-1)
64.29	1.4489	10.4	(2,-4,3)
67.85	1.3813	2.2	(3,-4,2)

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Energy Properties

Formation Energy/atom

-0.33214

eV/atom

Energy/atom

-4.24491

eV/atom

Energy above Hull

0.9479

eV/atom

Uncorrected Energy

-4.0159

eV/atom

Volume/atom

8.29

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0017

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.423

Family

Binary Alloy

Matrix Element

H · 0.667

Related Tasks

Related computation task IDs (2)

aaacejed aaadxtsg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-990441

Reference Citation

The crystal structure and related material properties of H2O were obtained from the Materials Project database (MP-ID: mp-990441, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_H2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.53664095
_cell_length_b   6.53664095
_cell_length_c   6.53664095
_cell_angle_alpha   127.15593043
_cell_angle_beta   104.72906450
_cell_angle_gamma   98.15000037
_symmetry_Int_Tables_number   1
_chemical_formula_structural   H2O
_chemical_formula_sum   'H16 O8'
_cell_volume   198.85390627
_cell_formula_units_Z   8
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  0.60126400  0.85126400  0.75000000  1.0
  H  H1  1  0.89873600  0.14873600  0.75000000  1.0
  H  H2  1  0.39873600  0.14873600  0.25000000  1.0
  H  H3  1  0.10126400  0.85126400  0.25000000  1.0
  H  H4  1  0.75000000  0.75000200  0.50000200  1.0
  H  H5  1  0.75000000  0.24999800  0.99999800  1.0
  H  H6  1  0.25000000  0.24999800  0.49999800  1.0
  H  H7  1  0.25000000  0.75000200  0.00000200  1.0
  H  H8  1  0.50000000  0.50000000  0.00000000  1.0
  H  H9  1  0.00000000  0.50000000  0.50000000  1.0
  H  H10  1  0.75000000  0.00000000  0.75000000  1.0
  H  H11  1  0.25000000  0.00000000  0.25000000  1.0
  H  H12  1  0.50000000  0.50000000  0.50000000  1.0
  H  H13  1  0.00000000  0.50000000  0.00000000  1.0
  H  H14  1  0.00000000  0.00000000  0.50000000  1.0
  H  H15  1  0.50000000  0.00000000  0.00000000  1.0
  O  O16  1  0.56434100  0.68195900  0.49890200  1.0
  O  O17  1  0.81694400  0.31804100  0.88238300  1.0
  O  O18  1  0.93565900  0.93456100  0.61761700  1.0
  O  O19  1  0.68305600  0.06543900  0.00109800  1.0
  O  O20  1  0.43565900  0.31804100  0.50109800  1.0
  O  O21  1  0.18305600  0.68195900  0.11761700  1.0
  O  O22  1  0.06434100  0.06543900  0.38238300  1.0
  O  O23  1  0.31694400  0.93456100  0.99890200  1.0

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