H4N2O3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-625619 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

H4N2O3

MP-ID

mp-625619

Elements

Sites

Density

1.5923

g/cm³

Volume

83.47

Å³

Cell a

4.2775

Cell b

4.2775

Cell c

4.5689

α Angle

87.85

β Angle

87.85

γ Angle

90.61

Space Group

Point Group

Crystal System

Monoclinic

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
19.46	4.5624	18.2	(0,0,1)
20.78	4.2742	100.0	(1,0,0)
28.06	3.1799	71.9	(1,0,1)
29.17	3.0618	15.0	(1,0,-1)
29.37	3.0407	51.8	(1,-1,0)
29.74	3.0042	16.4	(1,1,0)
34.87	2.5729	19.8	(1,1,1)
35.48	2.5302	70.5	(1,-1,1)
36.68	2.4499	27.8	(1,1,-1)
39.50	2.2812	60.0	(0,0,2)
42.29	2.1371	43.2	(2,0,0)
44.29	2.0449	22.1	(1,0,2)
45.79	1.9815	2.5	(1,0,-2)
46.22	1.9641	1.7	(2,0,1)
47.67	1.9077	2.3	(2,0,-1)
47.81	1.9023	8.1	(2,1,0)
48.82	1.8653	7.1	(1,1,2)
49.98	1.8248	12.3	(1,-1,2)
51.08	1.7882	4.8	(2,1,1)
51.29	1.7812	3.0	(2,-1,1)
51.58	1.7719	1.1	(1,1,-2)
51.97	1.7596	1.2	(2,-1,-1)
53.09	1.7251	2.9	(2,1,-1)
58.01	1.5900	8.6	(2,0,2)

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Energy Properties

Formation Energy/atom

-0.00866

eV/atom

Energy/atom

-5.01990

eV/atom

Energy above Hull

0.9634

eV/atom

Uncorrected Energy

-4.7909

eV/atom

Volume/atom

9.27

Å³

c/a Ratio

1.0681

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9995

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.023950

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.444

Element Family

Alkali-AlkEarth

Solute Fraction

0.556

Interstitial Fraction

0.222

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0609

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8200

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.155%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5562

smaller = more stable mixing

VEC

2.889

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9656

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.234

Family

H-rich Multi-Component

Matrix Element

H · 0.444

Related Tasks

Related computation task IDs (4)

aaadofja aaadvraj aaadyjwc aaaeqeqq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-625619

Reference Citation

The crystal structure and related material properties of H4N2O3 were obtained from the Materials Project database (MP-ID: mp-625619, 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_H4N2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.27749167
_cell_length_b   4.27749167
_cell_length_c   4.56884900
_cell_angle_alpha   87.85234423
_cell_angle_beta   87.85234423
_cell_angle_gamma   90.61006177
_symmetry_Int_Tables_number   1
_chemical_formula_structural   H4N2O3
_chemical_formula_sum   'H4 N2 O3'
_cell_volume   83.47245394
_cell_formula_units_Z   1
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  0.23616700  0.76383300  0.00000000  1.0
  H  H1  1  0.69756500  0.30243500  0.00000000  1.0
  H  H2  1  0.92127200  0.66234900  0.37268700  1.0
  H  H3  1  0.33765100  0.07872800  0.62731300  1.0
  N  N4  1  0.06180800  0.93819200  0.00000000  1.0
  N  N5  1  0.59310000  0.40690000  0.50000000  1.0
  O  O6  1  0.53613100  0.46386900  0.00000000  1.0
  O  O7  1  0.90293100  0.44733100  0.46303700  1.0
  O  O8  1  0.55266900  0.09706900  0.53696300  1.0

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