SrBiB

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-631552 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

SrBiB

MP-ID

mp-631552

Elements

Sites

Density

5.0665

g/cm³

Volume

100.75

Å³

Cell a

5.2231

Cell b

5.2231

Cell c

5.2231

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 16)

2θ	d (Å)	I	hkl
20.83	4.2646	100.0	(1,1,1)
24.10	3.6933	12.5	(1,1,0)
34.34	2.6115	82.4	(2,1,1)
40.50	2.2271	56.6	(2,2,1)
42.39	2.1323	4.3	(2,2,2)
49.35	1.8466	14.9	(2,2,0)
54.12	1.6946	24.8	(3,2,2)
55.65	1.6517	6.1	(3,2,1)
61.50	1.5078	31.0	(3,3,2)
65.68	1.4215	18.8	(3,3,3)
72.37	1.3058	9.7	(4,2,2)
76.26	1.2486	18.7	(4,3,2)
77.54	1.2311	3.1	(4,3,3)
82.61	1.1679	14.0	(4,3,1)
86.38	1.1264	7.1	(4,4,3)
87.63	1.1136	1.9	(4,4,2)

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Energy Properties

Formation Energy/atom

0.82928

eV/atom

Energy/atom

-26.16882

eV/atom

Energy above Hull

1.5807

eV/atom

Uncorrected Energy

-3.1526

eV/atom

Volume/atom

33.58

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

K_VRH

24.543

GPa

G_VRH

-54.118

GPa

Young's Modulus E

GPa

Poisson Ratio ν

4.661

Pugh Ratio K/G

-0.454

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

22.762

Lame λ

60.622

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sr · 0.333

Element Family

Alkali-AlkEarth

Solute Fraction

0.667

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

2.7822

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

30.307%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5092

smaller = more stable mixing

VEC

3.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

4.316

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.230

Family

Sr-rich Multi-Component

Matrix Element

Sr · 0.333

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

22.7620

Homogeneous Poisson ν

4.6610

Homogeneity

4.6610

Related Tasks

Related computation task IDs (5)

aaadoaru aaadwktg aaadyhzn aaaetfqn aaafsljq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631552

Reference Citation

The crystal structure and related material properties of SrBiB were obtained from the Materials Project database (MP-ID: mp-631552, 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_SrBiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22304990
_cell_length_b   5.22304990
_cell_length_c   5.22304990
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrBiB
_chemical_formula_sum   'Sr1 Bi1 B1'
_cell_volume   100.75289324
_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  0.00000000  0.00000000  1.0
  Bi  Bi1  1  0.75000000  0.75000000  0.75000000  1.0
  B  B2  1  0.50000000  0.50000000  0.50000000  1.0

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