Sr6NpReO12

High-Entropy Materials HEA

MP-ID: mp-3296376 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula

Sr6NpReO12

MP-ID

mp-3296376

Elements

Sites

Density

5.6807

g/cm³

Volume

333.50

Å³

Cell a

6.9426

Cell b

6.9426

Cell c

6.9426

α Angle

92.68

β Angle

92.68

γ Angle

92.68

Space Group

R-3

Point Group

-3

Crystal System

Trigonal

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
12.78	6.9267	1.2	(1,0,0)
17.66	5.0226	70.2	(1,0,-1)
18.55	4.7821	95.0	(1,1,0)
21.86	4.0661	2.6	(1,1,-1)
23.31	3.8164	37.0	(1,1,1)
25.72	3.4634	100.0	(2,0,0)
28.24	3.1603	26.2	(2,-1,0)
28.24	3.1603	61.3	(2,0,-1)
29.39	3.0387	25.3	(2,1,0)
30.84	2.8998	53.0	(2,-1,-1)
31.37	2.8512	97.3	(2,-1,1)
31.37	2.8512	48.7	(2,1,-1)
32.94	2.7189	35.7	(2,1,1)
35.75	2.5113	8.7	(2,0,-2)
37.62	2.3911	4.7	(2,2,0)
38.12	2.3609	2.2	(2,1,-2)
39.01	2.3089	1.9	(1,-2,-2)
39.01	2.3089	4.6	(3,0,0)
40.58	2.2234	27.9	(3,0,-1)
40.58	2.2234	14.1	(1,-3,0)
40.75	2.2144	1.7	(2,2,1)
41.84	2.1589	80.1	(3,1,0)
44.73	2.0262	5.7	(3,1,1)
46.17	1.9661	10.6	(3,0,-2)

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Energy Properties

Formation Energy/atom

-2.96060

eV/atom

Energy/atom

-17.85956

eV/atom

Energy above Hull

0.0004

eV/atom

Uncorrected Energy

-17.8596

eV/atom

Volume/atom

16.68

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9673

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0418

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

57.899%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1549

smaller = more stable mixing

VEC

3.526

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6977

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfohs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296376

Reference Citation

The crystal structure and related material properties of Sr6NpReO12 were obtained from the Materials Project database (MP-ID: mp-3296376, 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_Sr6NpReO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.94263025
_cell_length_b   6.94262993
_cell_length_c   6.94263020
_cell_angle_alpha   92.67831903
_cell_angle_beta   92.67832372
_cell_angle_gamma   92.67832738
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr6NpReO12
_chemical_formula_sum   'Sr6 Np1 Re1 O12'
_cell_volume   333.50345397
_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
  Sr  Sr0  1  0.06881160  0.26177176  0.56479205  1.0
  Sr  Sr1  1  0.43520795  0.93118840  0.73822824  1.0
  Sr  Sr2  1  0.73822824  0.43520795  0.93118840  1.0
  Sr  Sr3  1  0.26177176  0.56479205  0.06881160  1.0
  Sr  Sr4  1  0.56479205  0.06881160  0.26177176  1.0
  Sr  Sr5  1  0.93118840  0.73822824  0.43520795  1.0
  Np  Np6  1  0.00000000  0.00000000  0.00000000  1.0
  Re  Re7  1  0.50000000  0.50000000  0.50000000  1.0
  O  O8  1  0.06269561  0.28465516  0.93563299  1.0
  O  O9  1  0.06436701  0.93730439  0.71534484  1.0
  O  O10  1  0.45121839  0.57281506  0.76668948  1.0
  O  O11  1  0.71534484  0.06436701  0.93730439  1.0
  O  O12  1  0.23331052  0.54878161  0.42718494  1.0
  O  O13  1  0.42718494  0.23331052  0.54878161  1.0
  O  O14  1  0.57281506  0.76668948  0.45121839  1.0
  O  O15  1  0.76668948  0.45121839  0.57281506  1.0
  O  O16  1  0.28465516  0.93563299  0.06269561  1.0
  O  O17  1  0.54878161  0.42718494  0.23331052  1.0
  O  O18  1  0.93563299  0.06269561  0.28465516  1.0
  O  O19  1  0.93730439  0.71534484  0.06436701  1.0

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