H4N2O3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-626155 · Space group: P2_12_12 (#18)

Materials Project API

Basic Information

Formula

H4N2O3

MP-ID

mp-626155

Elements

Sites

Density

1.1681

g/cm³

Volume

227.57

Å³

Cell a

5.3672

Cell b

6.2463

Cell c

6.7882

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P2_12_12

Point Group

222

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
19.31	4.5965	2.7	(0,1,1)
21.10	4.2102	100.0	(1,0,1)
21.83	4.0708	30.0	(1,1,0)
25.51	3.4912	70.5	(1,1,1)
26.26	3.3941	22.3	(0,0,2)
28.58	3.1231	9.4	(0,2,0)
29.96	2.9823	19.0	(0,1,2)
31.53	2.8373	56.4	(0,2,1)
33.19	2.6994	81.3	(1,2,0)
33.39	2.6836	78.2	(2,0,0)
34.40	2.6069	15.8	(1,1,2)
35.80	2.5083	1.1	(1,2,1)
39.20	2.2982	9.2	(0,2,2)
42.49	2.1275	9.5	(0,1,3)
42.80	2.1127	2.8	(1,2,2)
42.97	2.1051	8.0	(2,0,2)
43.40	2.0850	2.3	(1,0,3)
43.46	2.0821	3.0	(0,3,0)
44.51	2.0354	3.3	(2,2,0)
45.47	1.9949	8.7	(2,1,2)
45.88	1.9778	1.1	(1,1,3)
46.58	1.9496	27.5	(2,2,1)
46.80	1.9411	2.2	(1,3,0)
48.80	1.8663	2.4	(1,3,1)

Get direct link

Energy Properties

Formation Energy/atom

-0.30062

eV/atom

Energy/atom

-5.31185

eV/atom

Energy above Hull

0.6715

eV/atom

Uncorrected Energy

-5.0829

eV/atom

Volume/atom

12.64

Å³

c/a Ratio

1.2648

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

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 (2)

aaabxmyn aaaefzex

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-626155

Reference Citation

The crystal structure and related material properties of H4N2O3 were obtained from the Materials Project database (MP-ID: mp-626155, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_H4N2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36718000
_cell_length_b   6.24626200
_cell_length_c   6.78824500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   H4N2O3
_chemical_formula_sum   'H8 N4 O6'
_cell_volume   227.57464070
_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  0.42528700  0.46937300  0.59653100  1.0
  H  H1  1  0.57471300  0.46937300  0.40346900  1.0
  H  H2  1  0.92528700  0.53062700  0.90346900  1.0
  H  H3  1  0.07471300  0.53062700  0.09653100  1.0
  H  H4  1  0.49155300  0.59951800  0.88350400  1.0
  H  H5  1  0.50844700  0.59951800  0.11649600  1.0
  H  H6  1  0.99155300  0.40048200  0.61649600  1.0
  H  H7  1  0.00844700  0.40048200  0.38350400  1.0
  N  N8  1  0.50000000  0.49227100  0.00000000  1.0
  N  N9  1  0.00000000  0.50772900  0.50000000  1.0
  N  N10  1  0.50000000  0.93935500  0.50000000  1.0
  N  N11  1  0.00000000  0.06064500  0.00000000  1.0
  O  O12  1  0.50000000  0.37347900  0.50000000  1.0
  O  O13  1  0.00000000  0.62652100  0.00000000  1.0
  O  O14  1  0.49987400  0.86294300  0.66356800  1.0
  O  O15  1  0.50012600  0.86294300  0.33643200  1.0
  O  O16  1  0.99987400  0.13705700  0.83643200  1.0
  O  O17  1  0.00012600  0.13705700  0.16356800  1.0

Get direct link