Sr3BiP

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1013643 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Sr3BiP

MP-ID

mp-1013643

Elements

Sites

Density

4.3312

g/cm³

Volume

192.77

Å³

Cell a

5.7768

Cell b

5.7768

Cell c

5.7768

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 23)

2θ	d (Å)	I	hkl
15.34	5.7768	8.9	(1,0,0)
21.76	4.0848	28.2	(1,1,0)
26.73	3.3352	100.0	(1,1,1)
30.96	2.8884	67.6	(2,0,0)
34.72	2.5834	6.1	(2,1,0)
38.16	2.3584	13.6	(2,1,1)
44.35	2.0424	50.1	(2,2,0)
47.20	1.9256	3.5	(2,2,1)
49.92	1.8268	6.5	(3,1,0)
52.54	1.7418	47.5	(3,1,1)
55.07	1.6676	17.6	(2,2,2)
57.52	1.6022	1.6	(3,2,0)
59.91	1.5439	7.6	(3,2,1)
64.53	1.4442	8.2	(4,0,0)
66.77	1.4011	2.2	(4,1,0)
68.97	1.3616	3.8	(4,1,1)
71.14	1.3253	19.5	(3,3,1)
73.28	1.2917	23.0	(4,2,0)
75.40	1.2606	1.6	(4,2,1)
77.50	1.2316	1.9	(3,3,2)
81.65	1.1792	17.5	(4,2,2)
85.76	1.1329	4.6	(4,3,1)
87.81	1.1117	15.7	(5,1,1)

Get direct link

Energy Properties

Formation Energy/atom

-1.09545

eV/atom

Energy/atom

-23.68372

eV/atom

Energy above Hull

0.0444

eV/atom

Uncorrected Energy

-3.7882

eV/atom

Volume/atom

38.55

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

30.724

GPa

G_VRH

21.813

GPa

Young's Modulus E

52.916

GPa

Poisson Ratio ν

0.213

Pugh Ratio K/G

1.409

Vickers Hardness Est.

5.131

GPa

Ductility

Ductile

Anisotropy

0.988

Lame λ

16.182

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sr · 0.600

Element Family

Alkali-AlkEarth

Solute Fraction

0.400

Interstitial Fraction

0.200

High-Entropy Alloy Features

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

1.5034

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.433%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5684

smaller = more stable mixing

VEC

3.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.217

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.545

Family

Interstitial Alloy

Matrix Element

Sr · 0.600

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.9880

Homogeneous Poisson ν

0.2130

Debye Temperature

279.7

Sound Velocity

2,481.0

m/s

Homogeneity

0.2130

Related Tasks

Related computation task IDs (5)

aaadoctd aaadvrlu aaaeahlp aaaepemw aaafbaru

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1013643

Reference Citation

The crystal structure and related material properties of Sr3BiP were obtained from the Materials Project database (MP-ID: mp-1013643, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Sr3BiP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.77674900
_cell_length_b   5.77674900
_cell_length_c   5.77674900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr3BiP
_chemical_formula_sum   'Sr3 Bi1 P1'
_cell_volume   192.77490311
_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
  Bi  Bi3  1  0.00000000  0.00000000  0.00000000  1.0
  P  P4  1  0.50000000  0.50000000  0.50000000  1.0

Get direct link