Sr2ReN3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1029872 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Sr2ReN3

MP-ID

mp-1029872

Elements

Sites

Density

6.9410

g/cm³

Volume

386.10

Å³

Cell a

6.2933

Cell b

6.2933

Cell c

12.5205

α Angle

87.57

β Angle

87.57

γ Angle

128.52

Space Group

C2/c

Point Group

2/m

Crystal System

Monoclinic

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
14.22	6.2303	30.7	(0,0,2)
15.63	5.6689	76.8	(1,-1,0)
18.09	4.9045	7.2	(1,0,0)
20.03	4.4325	1.0	(1,0,-1)
21.19	4.1930	26.9	(1,-1,2)
22.06	4.0302	42.1	(1,0,2)
24.06	3.6985	9.2	(1,0,-2)
26.61	3.3505	8.8	(1,-1,3)
26.88	3.3170	11.8	(1,0,3)
28.66	3.1151	28.8	(0,0,4)
28.76	3.1037	4.3	(2,-1,0)
29.26	3.0519	19.7	(2,-1,1)
29.38	3.0402	6.8	(1,0,-3)
30.06	2.9731	12.6	(2,-1,-1)
31.48	2.8421	100.0	(2,-1,2)
31.56	2.8344	9.4	(2,-2,0)
32.39	2.7638	8.4	(2,-2,1)
32.67	2.7412	54.1	(1,0,4)
32.93	2.7199	82.2	(1,1,0)
32.95	2.7182	69.9	(2,-1,-2)
34.67	2.5871	5.0	(1,1,2)
34.77	2.5800	32.7	(2,-2,2)
35.12	2.5555	2.1	(2,-1,3)
35.47	2.5306	56.2	(1,0,-4)

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Energy Properties

Formation Energy/atom

-0.86315

eV/atom

Energy/atom

-7.67112

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.2070

eV/atom

Volume/atom

16.09

Å³

c/a Ratio

1.9895

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

N · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

1.6068

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.158%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9415

smaller = more stable mixing

VEC

4.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.014

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.465

Family

Interstitial Alloy

Matrix Element

N · 0.500

Related Tasks

Related computation task IDs (2)

aaacgpop aaagjasz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1029872

Reference Citation

The crystal structure and related material properties of Sr2ReN3 were obtained from the Materials Project database (MP-ID: mp-1029872, 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_Sr2ReN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.29326378
_cell_length_b   6.29326378
_cell_length_c   12.52052423
_cell_angle_alpha   87.56713567
_cell_angle_beta   87.56713567
_cell_angle_gamma   128.52270989
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2ReN3
_chemical_formula_sum   'Sr8 Re4 N12'
_cell_volume   386.09753160
_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  0.98058561  0.58107975  0.35644014  1.0
  Sr  Sr1  1  0.41892025  0.01941439  0.14355986  1.0
  Sr  Sr2  1  0.01941439  0.41892025  0.64355986  1.0
  Sr  Sr3  1  0.58107975  0.98058561  0.85644014  1.0
  Sr  Sr4  1  0.12411438  0.34654782  0.07608436  1.0
  Sr  Sr5  1  0.65345218  0.87588562  0.42391564  1.0
  Sr  Sr6  1  0.87588562  0.65345218  0.92391564  1.0
  Sr  Sr7  1  0.34654782  0.12411438  0.57608436  1.0
  Re  Re8  1  0.71425938  0.70660832  0.17309028  1.0
  Re  Re9  1  0.29339168  0.28574062  0.32690972  1.0
  Re  Re10  1  0.28574062  0.29339168  0.82690972  1.0
  Re  Re11  1  0.70660832  0.71425938  0.67309028  1.0
  N  N12  1  0.37417701  0.62582299  0.25000000  1.0
  N  N13  1  0.62582299  0.37417701  0.75000000  1.0
  N  N14  1  0.86327723  0.54096408  0.12885685  1.0
  N  N15  1  0.45903592  0.13672277  0.37114315  1.0
  N  N16  1  0.13672277  0.45903592  0.87114315  1.0
  N  N17  1  0.54096408  0.86327723  0.62885685  1.0
  N  N18  1  0.82581405  0.65453676  0.54833116  1.0
  N  N19  1  0.34546324  0.17418595  0.95166884  1.0
  N  N20  1  0.17418595  0.34546324  0.45166884  1.0
  N  N21  1  0.65453676  0.82581405  0.04833116  1.0
  N  N22  1  0.00172276  0.99827724  0.25000000  1.0
  N  N23  1  0.99827724  0.00172276  0.75000000  1.0

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