SrEr3(ReN3)4

High-Entropy Materials HEA

MP-ID: mp-3294186 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

SrEr3(ReN3)4

MP-ID

mp-3294186

Elements

Sites

Density

8.2507

g/cm³

Volume

302.35

Å³

Cell a

7.2606

Cell b

7.2606

Cell c

6.1434

α Angle

75.15

β Angle

75.15

γ Angle

84.11

Space Group

Point Group

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
12.62	7.0127	9.6	(1,0,0)
15.37	5.7659	2.1	(0,0,1)
18.24	4.8633	14.8	(1,-1,0)
18.93	4.6892	1.4	(1,1,1)
22.18	4.0083	1.1	(1,0,-1)
23.94	3.7175	15.8	(1,-1,1)
25.40	3.5063	22.7	(2,0,0)
26.40	3.3756	98.1	(2,0,1)
26.40	3.3756	98.1	(0,2,1)
27.20	3.2784	20.6	(2,1,1)
28.00	3.1871	66.1	(2,1,0)
28.92	3.0876	3.2	(2,-1,0)
29.91	2.9873	1.2	(1,1,2)
30.58	2.9236	1.0	(1,0,2)
31.02	2.8830	100.0	(0,0,2)
31.39	2.8497	43.5	(2,-1,1)
32.92	2.7209	97.3	(2,0,-1)
34.36	2.6100	28.9	(2,-1,-1)
34.48	2.6012	11.7	(2,1,2)
34.48	2.6012	11.7	(1,2,2)
35.26	2.5455	6.0	(2,0,2)
35.48	2.5300	27.2	(2,2,0)
36.22	2.4800	2.5	(1,-1,2)
36.39	2.4692	10.2	(2,1,-1)

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Energy Properties

Formation Energy/atom

-0.81887

eV/atom

Energy/atom

-22.62434

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.6243

eV/atom

Volume/atom

15.12

Å³

c/a Ratio

0.8461

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

1.1830

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003910

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.600

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0627

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8356

J/mol·K

Ω Parameter

1.2880

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.305%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7754

smaller = more stable mixing

VEC

6.300

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.220

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7666

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflbm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294186

Reference Citation

The crystal structure and related material properties of SrEr3(ReN3)4 were obtained from the Materials Project database (MP-ID: mp-3294186, 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_SrEr3(ReN3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.26062850
_cell_length_b   7.26062817
_cell_length_c   6.14339104
_cell_angle_alpha   75.15184202
_cell_angle_beta   75.15183944
_cell_angle_gamma   84.10584292
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrEr3(ReN3)4
_chemical_formula_sum   'Sr1 Er3 Re4 N12'
_cell_volume   302.35449289
_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  0.69291409  0.30708591  0.75000000  1.0
  Er  Er1  1  0.29760913  0.70239087  0.25000000  1.0
  Er  Er2  1  0.91532591  0.08467409  0.25000000  1.0
  Er  Er3  1  0.09470991  0.90529009  0.75000000  1.0
  Re  Re4  1  0.80097494  0.62014551  0.25134909  1.0
  Re  Re5  1  0.37985449  0.19902506  0.24865091  1.0
  Re  Re6  1  0.61785852  0.79857393  0.75660546  1.0
  Re  Re7  1  0.20142607  0.38214148  0.74339454  1.0
  N  N8  1  0.79058930  0.98141421  0.65048114  1.0
  N  N9  1  0.11662055  0.62639797  0.65093767  1.0
  N  N10  1  0.33588328  0.35990831  0.97188015  1.0
  N  N11  1  0.62103107  0.11775496  0.18342162  1.0
  N  N12  1  0.88224504  0.37896893  0.31657838  1.0
  N  N13  1  0.22139238  0.99786144  0.34792421  1.0
  N  N14  1  0.00213856  0.77860762  0.15207579  1.0
  N  N15  1  0.35619751  0.35905126  0.45542661  1.0
  N  N16  1  0.64009169  0.66411672  0.52811985  1.0
  N  N17  1  0.01858579  0.20941070  0.84951886  1.0
  N  N18  1  0.37360203  0.88337945  0.84906233  1.0
  N  N19  1  0.64094874  0.64380249  0.04457339  1.0

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