Ba(SbO3)2

Elasticity Data ELA

MP-ID: mp-9127 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

Ba(SbO3)2

MP-ID

mp-9127

Elements

Sites

Density

5.5379

g/cm³

Volume

142.98

Å³

Cell a

5.3282

Cell b

5.3282

Cell c

5.8156

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-31m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

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
15.24	5.8156	17.5	(0,0,0,1)
24.63	3.6147	100.0	(1,0,-1,1)
30.75	2.9078	12.3	(0,0,0,2)
33.64	2.6641	11.9	(2,-1,-1,0)
33.64	2.6641	23.7	(1,1,-2,0)
37.12	2.4220	7.1	(2,-1,-1,1)
42.14	2.1446	13.4	(2,0,-2,1)
42.14	2.1446	6.7	(0,2,-2,1)
46.22	1.9643	14.9	(2,-1,-1,2)
46.22	1.9643	29.9	(1,1,-2,2)
51.11	1.7872	11.5	(1,0,-1,3)
54.97	1.6705	7.0	(3,-1,-2,1)
54.97	1.6705	10.4	(2,1,-3,1)
54.97	1.6705	3.5	(1,-3,2,1)
58.92	1.5675	2.7	(2,-1,-1,3)
60.16	1.5381	3.7	(3,0,-3,0)
60.16	1.5381	3.7	(3,-3,0,0)
60.16	1.5381	3.7	(0,3,-3,0)
62.59	1.4842	2.9	(2,0,-2,3)
62.59	1.4842	5.7	(2,-2,0,3)
64.04	1.4539	2.5	(0,0,0,4)
69.08	1.3596	3.0	(3,0,-3,2)
69.08	1.3596	3.0	(3,-3,0,2)
69.08	1.3596	3.0	(0,3,-3,2)

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Energy Properties

Formation Energy/atom

-2.37688

eV/atom

Energy/atom

-6.80630

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.7413

eV/atom

Volume/atom

15.89

Å³

c/a Ratio

1.0915

Electronic Properties

Metallic

Non-metal

Band Gap

2.870

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

87.909

GPa

G_VRH

41.371

GPa

Young's Modulus E

107.283

GPa

Poisson Ratio ν

0.297

Pugh Ratio K/G

2.125

Vickers Hardness Est.

4.308

GPa

Ductility

Brittle

Anisotropy

1.079

Lame λ

60.328

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.0790

Homogeneous Poisson ν

0.2970

Debye Temperature

452.0

Sound Velocity

3,051.6

m/s

Homogeneity

0.2970

Related Tasks

Related computation task IDs (7)

aaabnefo aaacmxzf aaaemhpa aaaenfnn aaaezris aaafsbhg aaagbobg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9127

Reference Citation

The crystal structure and related material properties of Ba(SbO3)2 were obtained from the Materials Project database (MP-ID: mp-9127, 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_Ba(SbO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32814826
_cell_length_b   5.32814695
_cell_length_c   5.81558169
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000189
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba(SbO3)2
_chemical_formula_sum   'Ba1 Sb2 O6'
_cell_volume   142.98032484
_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  0.00000000  -0.00000000  1.0
  Sb  Sb1  1  0.66666700  0.33333300  0.50000000  1.0
  Sb  Sb2  1  0.33333300  0.66666700  0.50000000  1.0
  O  O3  1  0.38629843  0.38629843  0.69293191  1.0
  O  O4  1  0.61370157  0.00000000  0.69293191  1.0
  O  O5  1  -0.00000000  0.61370157  0.69293191  1.0
  O  O6  1  0.38629843  -0.00000000  0.30706809  1.0
  O  O7  1  0.00000000  0.38629843  0.30706809  1.0
  O  O8  1  0.61370157  0.61370157  0.30706809  1.0

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