Sr2NiN2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-669418 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

Sr2NiN2

MP-ID

mp-669418

Elements

Sites

Density

4.6748

g/cm³

Volume

372.18

Å³

Cell a

3.8539

Cell b

7.7106

Cell c

12.5247

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

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
24.15	3.6847	1.3	(0,2,1)
24.16	3.6835	1.3	(1,0,1)
28.51	3.1312	12.0	(0,0,4)
31.59	2.8324	64.8	(0,2,3)
31.59	2.8318	65.1	(1,0,3)
32.86	2.7256	100.0	(1,2,0)
43.06	2.1005	3.2	(0,2,5)
43.07	2.1003	3.2	(1,0,5)
43.35	2.0874	14.2	(0,0,6)
44.05	2.0558	13.5	(1,2,4)
47.15	1.9277	17.0	(0,4,0)
47.17	1.9270	17.3	(2,0,0)
55.44	1.6573	26.4	(1,2,6)
56.02	1.6415	3.1	(0,4,4)
56.04	1.6411	3.2	(2,0,4)
56.72	1.6230	2.2	(0,2,7)
56.72	1.6229	2.2	(1,0,7)
57.87	1.5935	23.0	(1,4,3)
57.88	1.5932	23.3	(2,2,3)
59.00	1.5656	2.8	(0,0,8)
65.75	1.4202	1.7	(1,4,5)
65.76	1.4200	1.7	(2,2,5)
65.96	1.4162	7.5	(0,4,6)
65.98	1.4159	7.7	(2,0,6)

Get direct link

Energy Properties

Formation Energy/atom

-0.64518

eV/atom

Energy/atom

-12.75128

eV/atom

Energy above Hull

0.0096

eV/atom

Uncorrected Energy

-5.6989

eV/atom

Volume/atom

18.61

Å³

c/a Ratio

3.2499

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.021490

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sr · 0.400

Element Family

Alkali-AlkEarth

Solute Fraction

0.600

Interstitial Fraction

0.400

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

1.0838

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.663%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9353

smaller = more stable mixing

VEC

4.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.400

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.462

Family

Sr-rich Multi-Component

Matrix Element

Sr · 0.400

Related Tasks

Related computation task IDs (2)

aaadvfxy aaaeaopo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-669418

Reference Citation

The crystal structure and related material properties of Sr2NiN2 were obtained from the Materials Project database (MP-ID: mp-669418, 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_Sr2NiN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.85391200
_cell_length_b   7.71063100
_cell_length_c   12.52465700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2NiN2
_chemical_formula_sum   'Sr8 Ni4 N8'
_cell_volume   372.18387644
_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
  Sr  Sr0  1  0.25000000  0.11689200  0.39655100  1.0
  Sr  Sr1  1  0.75000000  0.87334700  0.89896900  1.0
  Sr  Sr2  1  0.25000000  0.62665300  0.39896900  1.0
  Sr  Sr3  1  0.25000000  0.12665300  0.10103100  1.0
  Sr  Sr4  1  0.75000000  0.88310800  0.60344900  1.0
  Sr  Sr5  1  0.75000000  0.37334700  0.60103100  1.0
  Sr  Sr6  1  0.25000000  0.61689200  0.10344900  1.0
  Sr  Sr7  1  0.75000000  0.38310800  0.89655100  1.0
  Ni  Ni8  1  0.75000000  0.87176100  0.24818500  1.0
  Ni  Ni9  1  0.25000000  0.12823900  0.75181500  1.0
  Ni  Ni10  1  0.75000000  0.37176100  0.25181500  1.0
  Ni  Ni11  1  0.25000000  0.62823900  0.74818500  1.0
  N  N12  1  0.75000000  0.36790700  0.39222800  1.0
  N  N13  1  0.75000000  0.87551600  0.38931300  1.0
  N  N14  1  0.25000000  0.12448400  0.61068700  1.0
  N  N15  1  0.25000000  0.63209300  0.60777200  1.0
  N  N16  1  0.25000000  0.62448400  0.88931300  1.0
  N  N17  1  0.75000000  0.37551600  0.11068700  1.0
  N  N18  1  0.25000000  0.13209300  0.89222800  1.0
  N  N19  1  0.75000000  0.86790700  0.10777200  1.0

Get direct link