MgSiO3

Elasticity Data ELA

MP-ID: mp-657338 · Space group: Pbca (#61)

Materials Project API

Basic Information

Formula

MgSiO3

MP-ID

mp-657338

Elements

Sites

Density

3.0238

g/cm³

Volume

882.06

Å³

Cell a

5.4371

Cell b

8.2849

Cell c

19.5817

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbca

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
18.12	4.8954	19.4	(0,0,4)
21.08	4.2146	10.0	(0,1,4)
21.45	4.1424	7.3	(0,2,0)
23.85	3.7302	3.4	(1,1,3)
26.76	3.3310	7.0	(1,1,4)
27.06	3.2951	100.0	(1,2,0)
27.45	3.2494	42.8	(1,2,1)
28.22	3.1622	79.0	(0,2,4)
30.12	2.9670	3.1	(1,1,5)
30.39	2.9415	11.2	(1,2,3)
32.76	2.7335	77.8	(1,2,4)
32.95	2.7185	15.5	(2,0,0)
33.27	2.6927	1.1	(2,0,1)
35.61	2.5214	6.6	(1,2,5)
35.78	2.5096	6.6	(2,0,3)
36.72	2.4477	4.1	(0,0,8)
37.39	2.4053	17.7	(0,3,4)
37.44	2.4018	1.6	(2,1,3)
37.85	2.3767	41.0	(2,0,4)
38.35	2.3474	21.1	(0,1,8)
39.44	2.2845	24.4	(2,1,4)
39.66	2.2728	2.6	(2,2,0)
40.39	2.2332	6.5	(2,0,5)
41.03	2.1997	18.1	(1,3,4)

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Energy Properties

Formation Energy/atom

-3.09787

eV/atom

Energy/atom

-7.47780

eV/atom

Energy above Hull

0.1332

eV/atom

Uncorrected Energy

-7.0656

eV/atom

Volume/atom

11.03

Å³

c/a Ratio

3.6015

Electronic Properties

Metallic

Non-metal

Band Gap

4.384

Direct Gap

Yes

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

67.946

GPa

G_VRH

54.694

GPa

Young's Modulus E

129.369

GPa

Poisson Ratio ν

0.183

Pugh Ratio K/G

1.242

Vickers Hardness Est.

13.124

GPa

Ductility

Ductile

Anisotropy

1.446

Lame λ

31.483

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

1.4460

Homogeneous Poisson ν

0.1830

Debye Temperature

778.4

Sound Velocity

4,686.6

m/s

Homogeneity

0.1830

Related Tasks

Related computation task IDs (3)

aaaborxy aaadrpju aaaecbqf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-657338

Reference Citation

The crystal structure and related material properties of MgSiO3 were obtained from the Materials Project database (MP-ID: mp-657338, 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_MgSiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43706900
_cell_length_b   8.28487300
_cell_length_c   19.58167500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSiO3
_chemical_formula_sum   'Mg16 Si16 O48'
_cell_volume   882.06489525
_cell_formula_units_Z   16
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
  Mg  Mg0  1  0.93983000  0.56122100  0.88296500  1.0
  Mg  Mg1  1  0.93938600  0.06584900  0.86896400  1.0
  Mg  Mg2  1  0.56061400  0.56584900  0.13103600  1.0
  Mg  Mg3  1  0.06061400  0.43415100  0.36896400  1.0
  Mg  Mg4  1  0.43938600  0.43415100  0.86896400  1.0
  Mg  Mg5  1  0.56017000  0.06122100  0.11703500  1.0
  Mg  Mg6  1  0.93938600  0.56584900  0.63103600  1.0
  Mg  Mg7  1  0.93983000  0.06122100  0.61703500  1.0
  Mg  Mg8  1  0.56061400  0.06584900  0.36896400  1.0
  Mg  Mg9  1  0.43983000  0.93877900  0.88296500  1.0
  Mg  Mg10  1  0.56017000  0.56122100  0.38296500  1.0
  Mg  Mg11  1  0.06017000  0.93877900  0.38296500  1.0
  Mg  Mg12  1  0.06061400  0.93415100  0.13103600  1.0
  Mg  Mg13  1  0.06017000  0.43877900  0.11703500  1.0
  Mg  Mg14  1  0.43983000  0.43877900  0.61703500  1.0
  Mg  Mg15  1  0.43938600  0.93415100  0.63103600  1.0
  Si  Si16  1  0.27547300  0.14860000  0.25793000  1.0
  Si  Si17  1  0.22452700  0.14860000  0.75793000  1.0
  Si  Si18  1  0.25076300  0.65013700  0.49139400  1.0
  Si  Si19  1  0.24923700  0.15013700  0.50860600  1.0
  Si  Si20  1  0.77547300  0.35140000  0.25793000  1.0
  Si  Si21  1  0.72452700  0.85140000  0.74207000  1.0
  Si  Si22  1  0.74923700  0.84986300  0.99139400  1.0
  Si  Si23  1  0.74923700  0.34986300  0.50860600  1.0
  Si  Si24  1  0.75076300  0.84986300  0.49139400  1.0
  Si  Si25  1  0.24923700  0.65013700  0.99139400  1.0
  Si  Si26  1  0.75076300  0.34986300  0.00860600  1.0
  Si  Si27  1  0.27547300  0.64860000  0.24207000  1.0
  Si  Si28  1  0.77547300  0.85140000  0.24207000  1.0
  Si  Si29  1  0.25076300  0.15013700  0.00860600  1.0
  Si  Si30  1  0.22452700  0.64860000  0.74207000  1.0
  Si  Si31  1  0.72452700  0.35140000  0.75793000  1.0
  O  O32  1  0.26383900  0.62436800  0.07247100  1.0
  O  O33  1  0.23616100  0.62436800  0.57247100  1.0
  O  O34  1  0.00373000  0.75146400  0.46044300  1.0
  O  O35  1  0.71601700  0.51117600  0.80587500  1.0
  O  O36  1  0.73616100  0.87563200  0.57247100  1.0
  O  O37  1  0.27389100  0.61609400  0.32304200  1.0
  O  O38  1  0.27389100  0.11609400  0.17695800  1.0
  O  O39  1  0.21601700  0.48882400  0.69412500  1.0
  O  O40  1  0.46253400  0.76058500  0.71333600  1.0
  O  O41  1  0.22610900  0.61609400  0.82304200  1.0
  O  O42  1  0.77389100  0.88390600  0.32304200  1.0
  O  O43  1  0.23616100  0.12436800  0.92752900  1.0
  O  O44  1  0.22610900  0.11609400  0.67695800  1.0
  O  O45  1  0.53746600  0.23941500  0.28666400  1.0
  O  O46  1  0.72675400  0.51365500  0.55299600  1.0
  O  O47  1  0.26383900  0.12436800  0.42752900  1.0
  O  O48  1  0.49627000  0.75146400  0.96044300  1.0
  O  O49  1  0.50373000  0.24853600  0.03955700  1.0
  O  O50  1  0.03746600  0.26058500  0.28666400  1.0
  O  O51  1  0.53746600  0.73941500  0.21333600  1.0
  O  O52  1  0.96253400  0.73941500  0.71333600  1.0
  O  O53  1  0.03746600  0.76058500  0.21333600  1.0
  O  O54  1  0.99627000  0.24853600  0.53955700  1.0
  O  O55  1  0.77324600  0.51365500  0.05299600  1.0
  O  O56  1  0.46253400  0.26058500  0.78666400  1.0
  O  O57  1  0.76383900  0.37563200  0.42752900  1.0
  O  O58  1  0.00373000  0.25146400  0.03955700  1.0
  O  O59  1  0.28398300  0.98882400  0.30587500  1.0
  O  O60  1  0.78398300  0.01117600  0.19412500  1.0
  O  O61  1  0.50373000  0.74853600  0.46044300  1.0
  O  O62  1  0.72610900  0.88390600  0.82304200  1.0
  O  O63  1  0.22675400  0.98634500  0.55299600  1.0
  O  O64  1  0.27324600  0.48634500  0.44700400  1.0
  O  O65  1  0.73616100  0.37563200  0.92752900  1.0
  O  O66  1  0.22675400  0.48634500  0.94700400  1.0
  O  O67  1  0.27324600  0.98634500  0.05299600  1.0
  O  O68  1  0.78398300  0.51117600  0.30587500  1.0
  O  O69  1  0.99627000  0.74853600  0.96044300  1.0
  O  O70  1  0.76383900  0.87563200  0.07247100  1.0
  O  O71  1  0.21601700  0.98882400  0.80587500  1.0
  O  O72  1  0.49627000  0.25146400  0.53955700  1.0
  O  O73  1  0.77324600  0.01365500  0.44700400  1.0
  O  O74  1  0.28398300  0.48882400  0.19412500  1.0
  O  O75  1  0.72610900  0.38390600  0.67695800  1.0
  O  O76  1  0.71601700  0.01117600  0.69412500  1.0
  O  O77  1  0.72675400  0.01365500  0.94700400  1.0
  O  O78  1  0.96253400  0.23941500  0.78666400  1.0
  O  O79  1  0.77389100  0.38390600  0.17695800  1.0

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