Ag3I(NO3)2

高熵材料 HEA

MP-ID: mp-653562 · Space group: P2_12_12_1 (#19)

Materials Project API

Basic Information

Formula

Ag3I(NO3)2

MP-ID

mp-653562

Elements

Sites

Density

4.6250

g/cm³

Volume

825.08

Å³

Cell a

7.6142

Cell b

8.9564

Cell c

12.0988

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P2_12_12_1

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
12.30	7.1986	7.2	(0,1,1)
13.74	6.4442	57.1	(1,0,1)
14.64	6.0494	6.3	(0,0,2)
16.95	5.2309	9.7	(1,1,1)
17.69	5.0131	8.0	(0,1,2)
18.73	4.7365	7.6	(1,0,2)
19.83	4.4782	100.0	(0,2,0)
21.15	4.1997	20.5	(0,2,1)
21.22	4.1871	1.2	(1,1,2)
23.04	3.8601	21.7	(1,2,0)
23.37	3.8071	1.2	(2,0,0)
24.20	3.6774	26.5	(1,2,1)
24.20	3.6773	54.8	(0,1,3)
24.51	3.6315	9.6	(2,0,1)
24.74	3.5993	1.2	(0,2,2)
25.42	3.5037	10.7	(2,1,0)
26.48	3.3654	27.2	(2,1,1)
26.93	3.3114	84.4	(1,1,3)
27.41	3.2540	7.6	(1,2,2)
29.46	3.0319	17.9	(2,1,2)
29.53	3.0247	17.1	(0,0,4)
29.81	2.9968	1.8	(0,2,3)
30.83	2.9006	56.4	(2,2,0)
30.85	2.8985	4.1	(0,3,1)

Get direct link

Energy Properties

Formation Energy/atom

-0.37923

eV/atom

Energy/atom

-5.08066

eV/atom

Energy above Hull

0.2660

eV/atom

Uncorrected Energy

-4.7372

eV/atom

Volume/atom

17.19

Å³

c/a Ratio

1.5890

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.0085

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.009710

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.167

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1988

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9672

J/mol·K

Ω Parameter

0.6099

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.863%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6230

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.192

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8648

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaadrqsk aaaedvkz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-653562

Reference Citation

The crystal structure and related material properties of Ag3I(NO3)2 were obtained from the Materials Project database (MP-ID: mp-653562, 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_Ag3I(NO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.61417300
_cell_length_b   8.95637400
_cell_length_c   12.09883700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ag3I(NO3)2
_chemical_formula_sum   'Ag12 I4 N8 O24'
_cell_volume   825.08479995
_cell_formula_units_Z   4
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
  Ag  Ag0  1  0.30815600  0.74841200  0.67945500  1.0
  Ag  Ag1  1  0.80973000  0.25737700  0.15649900  1.0
  Ag  Ag2  1  0.69184400  0.24841200  0.82054500  1.0
  Ag  Ag3  1  0.69027000  0.74262300  0.65649900  1.0
  Ag  Ag4  1  0.15746200  0.26669700  0.55056100  1.0
  Ag  Ag5  1  0.19184400  0.25158800  0.17945500  1.0
  Ag  Ag6  1  0.34253800  0.73330300  0.05056100  1.0
  Ag  Ag7  1  0.80815600  0.75158800  0.32054500  1.0
  Ag  Ag8  1  0.30973000  0.24262300  0.84350100  1.0
  Ag  Ag9  1  0.84253800  0.76669700  0.94943900  1.0
  Ag  Ag10  1  0.65746200  0.23330300  0.44943900  1.0
  Ag  Ag11  1  0.19027000  0.75737700  0.34350100  1.0
  I  I12  1  0.51586100  0.86710300  0.85117200  1.0
  I  I13  1  0.01586100  0.63289700  0.14882800  1.0
  I  I14  1  0.98413900  0.13289700  0.35117200  1.0
  I  I15  1  0.48413900  0.36710300  0.64882800  1.0
  N  N16  1  0.00071800  0.47872500  0.51969700  1.0
  N  N17  1  0.49928200  0.52127500  0.01969700  1.0
  N  N18  1  0.99710500  0.48695500  0.82861200  1.0
  N  N19  1  0.99928200  0.97872500  0.98030300  1.0
  N  N20  1  0.50071800  0.02127500  0.48030300  1.0
  N  N21  1  0.49710500  0.01304500  0.17138800  1.0
  N  N22  1  0.00289500  0.98695500  0.67138800  1.0
  N  N23  1  0.50289500  0.51304500  0.32861200  1.0
  O  O24  1  0.34417400  0.95783800  0.15397000  1.0
  O  O25  1  0.57202000  0.46728200  0.10170900  1.0
  O  O26  1  0.51198300  0.47229700  0.92466400  1.0
  O  O27  1  0.36682400  0.43614700  0.34102400  1.0
  O  O28  1  0.24159300  0.28474100  0.01150700  1.0
  O  O29  1  0.42798000  0.96728200  0.39829100  1.0
  O  O30  1  0.65582600  0.45783800  0.34603000  1.0
  O  O31  1  0.99481400  0.84964500  0.70064900  1.0
  O  O32  1  0.74159300  0.21525900  0.98849300  1.0
  O  O33  1  0.01198300  0.02770300  0.07533600  1.0
  O  O34  1  0.15582600  0.04216200  0.65397000  1.0
  O  O35  1  0.48801700  0.97229700  0.57533600  1.0
  O  O36  1  0.07202000  0.03271800  0.89829100  1.0
  O  O37  1  0.92798000  0.53271800  0.60170900  1.0
  O  O38  1  0.00518600  0.34964500  0.79935100  1.0
  O  O39  1  0.86682400  0.06385300  0.65897600  1.0
  O  O40  1  0.25840700  0.71525900  0.51150700  1.0
  O  O41  1  0.63317600  0.93614700  0.15897600  1.0
  O  O42  1  0.84417400  0.54216200  0.84603000  1.0
  O  O43  1  0.50518600  0.15035500  0.20064900  1.0
  O  O44  1  0.98801700  0.52770300  0.42466400  1.0
  O  O45  1  0.49481400  0.65035500  0.29935100  1.0
  O  O46  1  0.75840700  0.78474100  0.48849300  1.0
  O  O47  1  0.13317600  0.56385300  0.84102400  1.0

Get direct link