Sr3AsN

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1013537 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Sr3AsN

MP-ID

mp-1013537

Elements

Sites

Density

2.9940

g/cm³

Volume

195.11

Å³

Cell a

5.8000

Cell b

5.8000

Cell c

5.8000

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 17)

2θ	d (Å)	I	hkl
15.28	5.8000	97.3	(1,0,0)
26.62	3.3486	62.5	(1,1,1)
30.83	2.9000	100.0	(2,0,0)
34.58	2.5938	53.4	(2,1,0)
44.17	2.0506	72.5	(2,2,0)
47.00	1.9333	28.4	(3,0,0)
52.31	1.7488	27.5	(3,1,1)
54.83	1.6743	25.1	(2,2,2)
57.27	1.6086	12.7	(3,2,0)
64.24	1.4500	11.6	(4,0,0)
66.46	1.4067	16.4	(3,2,2)
70.81	1.3306	11.0	(3,3,1)
72.94	1.2969	31.9	(4,2,0)
75.05	1.2657	11.6	(4,2,1)
81.26	1.1839	24.0	(4,2,2)
83.30	1.1600	5.6	(4,3,0)
87.36	1.1162	8.6	(5,1,1)

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Energy Properties

Formation Energy/atom

0.11122

eV/atom

Energy/atom

-13.74343

eV/atom

Energy above Hull

1.1633

eV/atom

Uncorrected Energy

-3.3163

eV/atom

Volume/atom

39.02

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sr · 0.600

Element Family

Alkali-AlkEarth

Solute Fraction

0.400

Interstitial Fraction

0.200

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

33.526%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8575

smaller = more stable mixing

VEC

2.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadbrph aaadoeek aaadvrbf aaaepcmi aaafibxm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1013537

Reference Citation

The crystal structure and related material properties of Sr3AsN were obtained from the Materials Project database (MP-ID: mp-1013537, 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_Sr3AsN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.80000000
_cell_length_b   5.80000000
_cell_length_c   5.80000000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr3AsN
_chemical_formula_sum   'Sr3 As1 N1'
_cell_volume   195.11200000
_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  0.00000000  0.50000000  0.50000000  1.0
  Sr  Sr1  1  0.50000000  0.00000000  0.50000000  1.0
  Sr  Sr2  1  0.50000000  0.50000000  0.00000000  1.0
  As  As3  1  0.50000000  0.50000000  0.50000000  1.0
  N  N4  1  0.00000000  0.00000000  0.00000000  1.0

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