ScBO3

Elasticity Data ELA

MP-ID: mp-8697 · Space group: R-3c (#167)

Materials Project API

Basic Information

Formula

ScBO3

MP-ID

mp-8697

Elements

Sites

Density

3.4231

g/cm³

Volume

100.67

Å³

Cell a

5.8000

Cell b

5.8000

Cell c

5.8000

α Angle

48.59

β Angle

48.59

γ Angle

48.59

Space Group

R-3c

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

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
24.48	3.6370	56.7	(1,1,0)
31.87	2.8084	50.0	(1,1,2)
31.87	2.8084	100.0	(2,1,1)
35.17	2.5518	1.8	(2,2,2)
37.70	2.3863	21.7	(1,0,-1)
41.79	2.1617	17.5	(1,0,2)
41.79	2.1617	35.1	(2,1,0)
45.46	1.9952	10.9	(0,0,2)
45.46	1.9952	21.8	(2,0,0)
50.17	1.8185	15.8	(2,2,0)
52.50	1.7430	9.4	(2,1,3)
52.50	1.7430	9.4	(1,2,3)
52.50	1.7429	18.9	(3,1,2)
52.50	1.7429	18.9	(3,2,1)
52.71	1.7367	19.6	(3,2,3)
52.71	1.7367	9.8	(3,3,2)
59.48	1.5541	1.2	(1,0,-2)
59.48	1.5541	1.2	(2,0,-1)
59.48	1.5541	1.2	(2,-1,0)
60.48	1.5307	6.8	(1,-1,2)
60.48	1.5307	13.6	(2,1,-1)
64.42	1.4464	5.9	(1,0,3)
64.42	1.4464	11.7	(3,1,0)
64.95	1.4358	1.3	(3,3,4)

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Energy Properties

Formation Energy/atom

-3.43694

eV/atom

Energy/atom

-9.00809

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.6110

eV/atom

Volume/atom

10.07

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

4.131

Direct Gap

Yes

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

158.788

GPa

G_VRH

71.217

GPa

Young's Modulus E

185.864

GPa

Poisson Ratio ν

0.305

Pugh Ratio K/G

2.230

Vickers Hardness Est.

6.492

GPa

Ductility

Brittle

Anisotropy

1.029

Lame λ

111.310

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.200

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.0290

Homogeneous Poisson ν

0.3050

Debye Temperature

864.3

Sound Velocity

5,098.0

m/s

Homogeneity

0.3050

Related Tasks

Related computation task IDs (6)

aaabvyjm aaacmzkz aaadsqor aaaemeij aaaenevy aaafiicm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-8697

Reference Citation

The crystal structure and related material properties of ScBO3 were obtained from the Materials Project database (MP-ID: mp-8697, 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_ScBO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.79997527
_cell_length_b   5.79997508
_cell_length_c   5.79997690
_cell_angle_alpha   48.58945306
_cell_angle_beta   48.58945178
_cell_angle_gamma   48.58945248
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScBO3
_chemical_formula_sum   'Sc2 B2 O6'
_cell_volume   100.67384891
_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
  Sc  Sc0  1  0.50000000  0.50000000  0.50000000  1.0
  Sc  Sc1  1  0.00000000  -0.00000000  0.00000000  1.0
  B  B2  1  0.75000000  0.75000000  0.75000000  1.0
  B  B3  1  0.25000000  0.25000000  0.25000000  1.0
  O  O4  1  0.75000000  0.03904115  0.46095885  1.0
  O  O5  1  0.46095885  0.75000000  0.03904115  1.0
  O  O6  1  0.96095885  0.53904115  0.25000000  1.0
  O  O7  1  0.25000000  0.96095885  0.53904115  1.0
  O  O8  1  0.53904115  0.25000000  0.96095885  1.0
  O  O9  1  0.03904115  0.46095885  0.75000000  1.0

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