Ba3SbP

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1013712 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Ba3SbP

MP-ID

mp-1013712

Elements

Sites

Density

3.4408

g/cm³

Volume

272.53

Å³

Cell a

6.4835

Cell b

6.4835

Cell c

6.4835

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 21)

2θ	d (Å)	I	hkl
13.66	6.4835	82.9	(1,0,0)
23.77	3.7432	60.0	(1,1,1)
27.51	3.2417	100.0	(2,0,0)
30.84	2.8995	48.6	(2,1,0)
39.31	2.2923	76.0	(2,2,0)
41.80	2.1612	26.5	(2,2,1)
46.45	1.9548	28.9	(3,1,1)
48.65	1.8716	27.2	(2,2,2)
50.77	1.7982	12.0	(3,2,0)
56.80	1.6209	12.8	(4,0,0)
58.72	1.5725	15.5	(4,1,0)
62.44	1.4874	12.0	(3,3,1)
64.25	1.4498	35.4	(4,2,0)
66.03	1.4148	10.9	(4,2,1)
71.26	1.3234	26.2	(4,2,2)
72.96	1.2967	5.1	(4,3,0)
76.32	1.2477	9.1	(3,3,3)
79.63	1.2040	9.7	(4,3,2)
84.54	1.1461	8.5	(4,4,0)
86.17	1.1286	5.4	(4,4,1)
89.41	1.0959	9.6	(5,3,1)

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Energy Properties

Formation Energy/atom

-0.26446

eV/atom

Energy/atom

-3.32474

eV/atom

Energy above Hull

0.7742

eV/atom

Uncorrected Energy

-3.3247

eV/atom

Volume/atom

54.51

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0033

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

K_VRH

19.718

GPa

G_VRH

10.005

GPa

Young's Modulus E

25.673

GPa

Poisson Ratio ν

0.283

Pugh Ratio K/G

1.971

Vickers Hardness Est.

0.479

GPa

Ductility

Brittle

Anisotropy

6.423

Lame λ

13.048

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ba · 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

1.8553

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

24.595%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6042

smaller = more stable mixing

VEC

3.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.595

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.374

Family

Interstitial Alloy

Matrix Element

Ba · 0.600

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

6.4230

Homogeneous Poisson ν

0.2830

Debye Temperature

230.7

Sound Velocity

1,900.6

m/s

Homogeneity

0.2830

Related Tasks

Related computation task IDs (5)

aaadatuv aaadqeii aaadtxvt aaaemxzq aaafayrl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1013712

Reference Citation

The crystal structure and related material properties of Ba3SbP were obtained from the Materials Project database (MP-ID: mp-1013712, 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_Ba3SbP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.48345800
_cell_length_b   6.48345800
_cell_length_c   6.48345800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3SbP
_chemical_formula_sum   'Ba3 Sb1 P1'
_cell_volume   272.53363291
_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
  Ba  Ba0  1  0.00000000  0.50000000  0.50000000  1.0
  Ba  Ba1  1  0.50000000  0.00000000  0.50000000  1.0
  Ba  Ba2  1  0.50000000  0.50000000  0.00000000  1.0
  Sb  Sb3  1  0.50000000  0.50000000  0.50000000  1.0
  P  P4  1  0.00000000  0.00000000  0.00000000  1.0

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