NdAg6NO11

High-Entropy Materials HEA

MP-ID: mp-3292571 · Space group: R3m (#160)

Materials Project API

Basic Information

Formula

NdAg6NO11

MP-ID

mp-3292571

Elements

Sites

Density

6.4128

g/cm³

Volume

254.14

Å³

Cell a

7.0049

Cell b

7.0049

Cell c

7.0049

α Angle

62.04

β Angle

62.04

γ Angle

62.04

Space Group

R3m

Point Group

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

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
15.11	5.8637	19.3	(1,0,0)
15.74	5.6296	4.7	(1,1,1)
17.65	5.0250	3.2	(1,1,0)
29.05	3.0741	2.0	(1,1,-1)
29.39	3.0388	2.5	(2,1,0)
30.49	2.9318	50.0	(0,0,2)
30.49	2.9318	100.0	(2,0,0)
31.79	2.8148	53.4	(2,2,2)
35.74	2.5125	72.4	(2,2,0)
38.46	2.3405	10.8	(2,0,-1)
39.27	2.2944	4.3	(3,1,1)
40.06	2.2509	2.0	(3,2,2)
43.90	2.0622	1.2	(3,1,0)
46.46	1.9546	1.2	(3,0,0)
46.92	1.9364	2.8	(3,2,0)
50.57	1.8050	29.0	(2,0,-2)
50.57	1.8050	14.5	(2,-2,0)
52.29	1.7496	39.6	(4,2,2)
53.09	1.7251	1.6	(2,-2,1)
53.30	1.7188	1.6	(3,-1,1)
54.34	1.6883	1.7	(4,2,1)
55.16	1.6650	1.6	(4,3,2)
60.21	1.5370	6.6	(2,2,-2)
60.21	1.5370	13.1	(2,-2,2)

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Energy Properties

Formation Energy/atom

-0.69142

eV/atom

Energy/atom

-12.92194

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.9219

eV/atom

Volume/atom

13.38

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.9015

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003550

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.579

Element Family

Metalloid-Nonmetal

Solute Fraction

0.421

Interstitial Fraction

0.053

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9904

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2339

J/mol·K

Ω Parameter

0.6720

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

46.589%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7898

smaller = more stable mixing

VEC

6.211

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.044

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7144

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfirj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292571

Reference Citation

The crystal structure and related material properties of NdAg6NO11 were obtained from the Materials Project database (MP-ID: mp-3292571, 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

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Raw CIF Data

# generated using pymatgen
data_NdAg6NO11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.00486047
_cell_length_b   7.00485999
_cell_length_c   7.00486099
_cell_angle_alpha   62.04146060
_cell_angle_beta   62.04146533
_cell_angle_gamma   62.04145816
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdAg6NO11
_chemical_formula_sum   'Nd1 Ag6 N1 O11'
_cell_volume   254.13782412
_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
  Nd  Nd0  1  0.99882189  0.99882189  0.99882189  1.0
  Ag  Ag1  1  0.49803740  0.00092618  0.00092618  1.0
  Ag  Ag2  1  0.50019622  0.50019622  0.00024957  1.0
  Ag  Ag3  1  0.50019622  0.00024957  0.50019622  1.0
  Ag  Ag4  1  0.00092618  0.00092618  0.49803740  1.0
  Ag  Ag5  1  0.00024957  0.50019622  0.50019622  1.0
  Ag  Ag6  1  0.00092618  0.49803740  0.00092618  1.0
  N  N7  1  0.50047857  0.50047857  0.50047857  1.0
  O  O8  1  0.57523165  0.14702056  0.14702056  1.0
  O  O9  1  0.14702056  0.57523165  0.14702056  1.0
  O  O10  1  0.14344350  0.14344350  0.14344350  1.0
  O  O11  1  0.14702056  0.14702056  0.57523165  1.0
  O  O12  1  0.60095685  0.60095685  0.29930201  1.0
  O  O13  1  0.60095685  0.29930201  0.60095685  1.0
  O  O14  1  0.29930201  0.60095685  0.60095685  1.0
  O  O15  1  0.85395674  0.85395674  0.42266168  1.0
  O  O16  1  0.85395674  0.42266168  0.85395674  1.0
  O  O17  1  0.85565961  0.85565961  0.85565961  1.0
  O  O18  1  0.42266168  0.85395674  0.85395674  1.0

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