BaTi(SiO3)3

Elasticity Data ELA

MP-ID: mp-6661 · Space group: P-6c2 (#188)

Materials Project API

Basic Information

Formula

BaTi(SiO3)3

MP-ID

mp-6661

Elements

Sites

Density

3.6598

g/cm³

Volume

375.18

Å³

Cell a

6.6526

Cell b

6.6526

Cell c

9.7889

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6c2

Point Group

-6m2

Crystal System

Hexagonal

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
15.38	5.7613	25.4	(1,0,-1,0)
15.38	5.7613	12.7	(1,-1,0,0)
18.12	4.8944	4.4	(0,0,0,2)
23.86	3.7301	50.0	(0,1,-1,2)
23.86	3.7301	100.0	(1,0,-1,2)
26.80	3.3263	8.3	(1,1,-2,0)
26.80	3.3263	8.3	(1,-2,1,0)
26.80	3.3263	8.3	(2,-1,-1,0)
28.34	3.1494	5.7	(1,1,-2,1)
28.34	3.1494	11.5	(2,-1,-1,1)
31.05	2.8806	14.4	(0,2,-2,0)
31.05	2.8806	14.4	(2,0,-2,0)
31.05	2.8806	14.4	(2,-2,0,0)
32.55	2.7511	41.1	(1,1,-2,2)
32.55	2.7511	41.1	(1,-2,1,2)
32.55	2.7511	41.1	(2,-1,-1,2)
36.18	2.4826	5.4	(2,0,-2,2)
36.18	2.4826	2.7	(2,-2,0,2)
36.72	2.4472	15.2	(0,0,0,4)
40.03	2.2524	14.3	(1,0,-1,4)
41.47	2.1776	4.8	(1,2,-3,0)
41.47	2.1776	4.8	(2,1,-3,0)
41.47	2.1776	4.8	(1,-3,2,0)
41.47	2.1776	9.6	(3,-1,-2,0)

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Energy Properties

Formation Energy/atom

-3.38529

eV/atom

Energy/atom

-8.42973

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-7.9881

eV/atom

Volume/atom

13.40

Å³

c/a Ratio

1.4714

Electronic Properties

Metallic

Non-metal

Band Gap

3.066

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

108.915

GPa

G_VRH

57.615

GPa

Young's Modulus E

146.936

GPa

Poisson Ratio ν

0.275

Pugh Ratio K/G

1.890

Vickers Hardness Est.

7.171

GPa

Ductility

Brittle

Anisotropy

0.021

Lame λ

70.505

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.643

Element Family

Metalloid-Nonmetal

Solute Fraction

0.357

Interstitial Fraction

0.214

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0210

Homogeneous Poisson ν

0.2750

Debye Temperature

809.8

Sound Velocity

4,418.2

m/s

Homogeneity

0.2750

Related Tasks

Related computation task IDs (7)

aaadjoco aaadjvvb aaadnkns aaadtesw aaaeavxv aaaetklu aaafrzdk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-6661

Reference Citation

The crystal structure and related material properties of BaTi(SiO3)3 were obtained from the Materials Project database (MP-ID: mp-6661, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_BaTi(SiO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.65255723
_cell_length_b   6.65255906
_cell_length_c   9.78886771
_cell_angle_alpha   89.99999999
_cell_angle_beta   89.99999936
_cell_angle_gamma   119.99995831
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTi(SiO3)3
_chemical_formula_sum   'Ba2 Ti2 Si6 O18'
_cell_volume   375.18082283
_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  0.66666694  0.33333287  0.49999964  1.0
  Ba  Ba1  1  0.66666692  0.33333285  0.00000036  1.0
  Ti  Ti2  1  0.33333325  0.66666692  0.49999977  1.0
  Ti  Ti3  1  0.33333324  0.66666692  0.00000022  1.0
  Si  Si4  1  0.21815619  0.92903325  0.24999999  1.0
  Si  Si5  1  0.21815605  0.28912372  0.75000001  1.0
  Si  Si6  1  0.71087587  0.92903189  0.75000002  1.0
  Si  Si7  1  0.71087720  0.78184403  0.24999999  1.0
  Si  Si8  1  0.07096693  0.28912285  0.24999998  1.0
  Si  Si9  1  0.07096777  0.78184395  0.75000000  1.0
  O  O10  1  0.08822747  0.65816730  0.61324403  1.0
  O  O11  1  0.34183290  0.91177528  0.38675633  1.0
  O  O12  1  0.56993951  0.91177228  0.61324402  1.0
  O  O13  1  0.34183264  0.43006018  0.88675589  1.0
  O  O14  1  0.56993951  0.91177229  0.88675598  1.0
  O  O15  1  0.08822748  0.65816730  0.88675595  1.0
  O  O16  1  0.56994258  0.65816723  0.11324379  1.0
  O  O17  1  0.08822452  0.43005752  0.11324381  1.0
  O  O18  1  0.25397190  0.19249632  0.24999998  1.0
  O  O19  1  0.93852495  0.74602880  0.25000002  1.0
  O  O20  1  0.80750435  0.06147551  0.25000000  1.0
  O  O21  1  0.80750416  0.74602794  0.75000000  1.0
  O  O22  1  0.56994258  0.65816722  0.38675622  1.0
  O  O23  1  0.25397134  0.06147580  0.74999999  1.0
  O  O24  1  0.93852366  0.19249478  0.75000001  1.0
  O  O25  1  0.08822455  0.43005751  0.38675620  1.0
  O  O26  1  0.34183290  0.91177529  0.11324367  1.0
  O  O27  1  0.34183264  0.43006020  0.61324412  1.0

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