Sr3AsP

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1013532 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Sr3AsP

MP-ID

mp-1013532

Elements

Sites

Density

3.1547

g/cm³

Volume

194.10

Å³

Cell a

5.7900

Cell b

5.7900

Cell c

5.7900

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 18)

2θ	d (Å)	I	hkl
15.30	5.7900	68.7	(1,0,0)
21.71	4.0942	1.8	(1,1,0)
26.67	3.3429	67.1	(1,1,1)
30.89	2.8950	100.0	(2,0,0)
34.64	2.5894	38.4	(2,1,0)
44.25	2.0471	72.7	(2,2,0)
47.09	1.9300	20.2	(3,0,0)
52.41	1.7458	29.7	(3,1,1)
54.93	1.6714	25.3	(2,2,2)
57.38	1.6059	9.0	(3,2,0)
64.36	1.4475	11.7	(4,0,0)
66.59	1.4043	11.4	(3,2,2)
70.95	1.3283	12.1	(3,3,1)
73.09	1.2947	32.5	(4,2,0)
75.20	1.2635	8.0	(4,2,1)
81.43	1.1819	24.5	(4,2,2)
83.48	1.1580	3.8	(4,3,0)
87.55	1.1143	9.6	(3,3,3)

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Energy Properties

Formation Energy/atom

-0.76077

eV/atom

Energy/atom

-14.59009

eV/atom

Energy above Hull

0.4907

eV/atom

Uncorrected Energy

-3.6035

eV/atom

Volume/atom

38.82

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0228

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000120

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

25.997%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6050

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)

aaadbunc aaadoexx aaadurhm aaaephgc aaafbbfx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1013532

Reference Citation

The crystal structure and related material properties of Sr3AsP were obtained from the Materials Project database (MP-ID: mp-1013532, 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_Sr3AsP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.79000000
_cell_length_b   5.79000000
_cell_length_c   5.79000000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr3AsP
_chemical_formula_sum   'Sr3 As1 P1'
_cell_volume   194.10453900
_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
  P  P4  1  0.00000000  0.00000000  0.00000000  1.0

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