BaSr3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-984699 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

BaSr3

MP-ID

mp-984699

Elements

Sites

Density

2.8089

g/cm³

Volume

473.16

Å³

Cell a

8.7606

Cell b

8.7606

Cell c

7.1188

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

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 24)

2θ	d (Å)	I	hkl
11.66	7.5869	1.9	(1,0,-1,0)
17.08	5.1914	3.7	(1,-1,0,1)
17.08	5.1914	7.4	(1,0,-1,1)
20.27	4.3803	1.5	(1,-2,1,0)
20.27	4.3803	1.5	(2,-1,-1,0)
20.27	4.3803	1.5	(1,1,-2,0)
23.45	3.7935	22.8	(2,-2,0,0)
23.45	3.7935	22.8	(0,2,-2,0)
23.45	3.7934	22.8	(2,0,-2,0)
25.02	3.5594	77.9	(0,0,0,2)
26.63	3.3478	100.0	(2,-2,0,1)
26.63	3.3478	100.0	(0,2,-2,1)
26.63	3.3478	100.0	(2,0,-2,1)
34.56	2.5957	16.8	(2,-2,0,2)
34.56	2.5957	16.8	(0,2,-2,2)
34.56	2.5957	16.8	(2,0,-2,2)
41.22	2.1902	20.4	(2,-4,2,0)
41.22	2.1902	20.4	(4,-2,-2,0)
41.22	2.1901	20.4	(2,2,-4,0)
45.06	2.0118	23.7	(2,-2,0,3)
45.06	2.0118	23.7	(0,2,-2,3)
45.06	2.0118	23.7	(2,0,-2,3)
47.96	1.8967	3.3	(4,-4,0,0)
47.96	1.8967	3.3	(0,4,-4,0)

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Energy Properties

Formation Energy/atom

0.02191

eV/atom

Energy/atom

-1.72716

eV/atom

Energy above Hull

0.0254

eV/atom

Uncorrected Energy

-17.9834

eV/atom

Volume/atom

59.14

Å³

c/a Ratio

0.8126

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.1422

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000300

μB/Å³

Elastic Properties

K_VRH

10.675

GPa

G_VRH

5.229

GPa

Young's Modulus E

13.485

GPa

Poisson Ratio ν

0.289

Pugh Ratio K/G

2.041

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

1.010

Lame λ

7.189

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sr · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.624

Family

Binary Alloy

Matrix Element

Sr · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.0100

Homogeneous Poisson ν

0.2890

Homogeneity

0.2890

Related Tasks

Related computation task IDs (2)

aaaduktn aaaemodq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-984699

Reference Citation

The crystal structure and related material properties of BaSr3 were obtained from the Materials Project database (MP-ID: mp-984699, 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_BaSr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.76061460
_cell_length_b   8.76062043
_cell_length_c   7.11880596
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00033530
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSr3
_chemical_formula_sum   'Ba2 Sr6'
_cell_volume   473.15753345
_cell_formula_units_Z   2
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  0.33333043  0.66666767  0.75000000  1.0
  Ba  Ba1  1  0.66667057  0.33333233  0.25000000  1.0
  Sr  Sr2  1  0.16503530  0.33006435  0.25000000  1.0
  Sr  Sr3  1  0.66993705  0.83496751  0.25000000  1.0
  Sr  Sr4  1  0.16503515  0.83496664  0.25000000  1.0
  Sr  Sr5  1  0.83496570  0.66993665  0.75000000  1.0
  Sr  Sr6  1  0.33006195  0.16503249  0.75000000  1.0
  Sr  Sr7  1  0.83496585  0.16503336  0.75000000  1.0

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