Sr2CrN3

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1029923 · Space group: Cmce (#64)

Materials Project API

Basic Information

Formula

Sr2CrN3

MP-ID

mp-1029923

Elements

Sites

Density

4.7273

g/cm³

Volume

378.32

Å³

Cell a

6.1553

Cell b

10.9508

Cell c

12.2854

α Angle

90.00

β Angle

90.00

γ Angle

27.18

Space Group

Cmce

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
16.19	5.4754	3.3	(1,2,0)
22.93	3.8791	3.1	(1,1,2)
22.93	3.8791	3.1	(0,1,2)
27.19	3.2794	14.0	(1,2,3)
28.16	3.1689	30.8	(1,1,3)
29.07	3.0714	32.0	(0,0,4)
30.08	2.9710	46.7	(2,3,1)
31.82	2.8121	80.9	(1,0,0)
32.68	2.7403	100.0	(2,3,2)
33.45	2.6787	4.7	(1,2,4)
33.54	2.6722	23.0	(2,4,1)
34.26	2.6175	16.2	(1,1,4)
34.26	2.6175	16.2	(0,1,4)
35.10	2.5569	1.5	(1,0,2)
35.91	2.5006	15.8	(2,4,2)
36.65	2.4522	7.5	(2,3,3)
36.66	2.4512	1.1	(2,2,1)
39.60	2.2760	8.9	(2,4,3)
40.23	2.2417	27.9	(1,2,5)
40.92	2.2055	2.6	(1,1,5)
41.65	2.1684	4.2	(2,3,4)
42.34	2.1347	11.2	(2,2,3)
43.64	2.0741	28.9	(1,0,4)
46.90	1.9371	5.9	(3,4,1)

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Energy Properties

Formation Energy/atom

-1.05869

eV/atom

Energy/atom

-13.18384

eV/atom

Energy above Hull

0.0120

eV/atom

Uncorrected Energy

-13.1838

eV/atom

Volume/atom

15.76

Å³

c/a Ratio

1.9959

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.8706

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.010230

μB/Å³

Elastic Properties

K_VRH

88.705

GPa

G_VRH

46.392

GPa

Young's Modulus E

118.515

GPa

Poisson Ratio ν

0.277

Pugh Ratio K/G

1.912

Vickers Hardness Est.

5.842

GPa

Ductility

Brittle

Anisotropy

0.554

Lame λ

57.777

GPa

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

0.2088

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.552%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9564

smaller = more stable mixing

VEC

4.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-30.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.457

Family

Interstitial Alloy

Matrix Element

N · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.5540

Homogeneous Poisson ν

0.2770

Debye Temperature

588.2

Sound Velocity

3,489.3

m/s

Homogeneity

0.2770

Related Tasks

Related computation task IDs (2)

aaacgpqf aaagbblz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1029923

Reference Citation

The crystal structure and related material properties of Sr2CrN3 were obtained from the Materials Project database (MP-ID: mp-1029923, 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_Sr2CrN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.15529590
_cell_length_b   10.95076952
_cell_length_c   12.28543105
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   27.18443376
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2CrN3
_chemical_formula_sum   'Sr8 Cr4 N12'
_cell_volume   378.32371357
_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  0.00000000  0.44374924  0.64339389  1.0
  Sr  Sr1  1  -0.00000000  0.55625076  0.35660611  1.0
  Sr  Sr2  1  -0.00000000  0.05625076  0.14339389  1.0
  Sr  Sr3  1  0.00000000  0.94374924  0.85660611  1.0
  Sr  Sr4  1  -0.00000000  0.14147842  0.57775783  1.0
  Sr  Sr5  1  0.00000000  0.85852158  0.42224217  1.0
  Sr  Sr6  1  0.00000000  0.35852158  0.07775783  1.0
  Sr  Sr7  1  -0.00000000  0.64147842  0.92224217  1.0
  Cr  Cr8  1  -0.00000000  0.25540656  0.83544432  1.0
  Cr  Cr9  1  0.00000000  0.74459344  0.16455568  1.0
  Cr  Cr10  1  0.00000000  0.24459344  0.33544432  1.0
  Cr  Cr11  1  -0.00000000  0.75540656  0.66455568  1.0
  N  N12  1  -0.00000000  0.16042962  0.95115449  1.0
  N  N13  1  0.00000000  0.83957038  0.04884551  1.0
  N  N14  1  0.00000000  0.33957038  0.45115449  1.0
  N  N15  1  -0.00000000  0.66042962  0.54884551  1.0
  N  N16  1  0.00000000  0.41151196  0.86824259  1.0
  N  N17  1  -0.00000000  0.58848804  0.13175741  1.0
  N  N18  1  -0.00000000  0.08848804  0.36824259  1.0
  N  N19  1  0.00000000  0.91151196  0.63175741  1.0
  N  N20  1  0.50000000  0.47171446  0.75000000  1.0
  N  N21  1  0.50000000  0.02828554  0.25000000  1.0
  N  N22  1  0.50000000  0.52828554  0.25000000  1.0
  N  N23  1  0.50000000  0.97171446  0.75000000  1.0

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