MgO

Elasticity Data ELA

MP-ID: mp-775808 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

MgO

MP-ID

mp-775808

Elements

Sites

Density

2.8243

g/cm³

Volume

142.18

Å³

Cell a

3.2592

Cell b

3.2592

Cell c

15.4605

α Angle

90.02

β Angle

89.99

γ Angle

120.03

Space Group

P3m1

Point Group

Crystal System

Trigonal

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
31.70	2.8230	18.8	(1,-1,0,0)
31.71	2.8217	19.1	(1,0,-1,0)
31.71	2.8217	19.1	(0,1,-1,0)
32.23	2.7772	15.7	(1,-1,0,1)
32.24	2.7769	15.6	(1,-1,0,-1)
32.25	2.7759	15.7	(0,1,-1,-1)
32.25	2.7759	15.7	(1,0,-1,1)
32.25	2.7758	15.5	(1,0,-1,-1)
32.25	2.7757	15.5	(0,1,-1,1)
33.80	2.6520	7.8	(1,-1,0,2)
33.81	2.6514	7.8	(1,-1,0,-2)
33.81	2.6508	7.6	(0,1,-1,-2)
33.82	2.6508	7.6	(1,0,-1,2)
33.82	2.6506	7.9	(1,0,-1,-2)
33.82	2.6504	7.9	(0,1,-1,2)
34.82	2.5768	100.0	(0,0,0,6)
36.28	2.4762	14.8	(1,-1,0,3)
36.29	2.4755	15.0	(1,-1,0,-3)
36.29	2.4752	15.0	(0,1,-1,-3)
36.30	2.4751	15.0	(1,0,-1,3)
36.30	2.4749	14.7	(1,0,-1,-3)
36.30	2.4748	14.7	(0,1,-1,3)
43.40	2.0851	1.5	(1,-1,0,5)
43.41	2.0845	1.6	(0,1,-1,-5)

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Energy Properties

Formation Energy/atom

-2.90623

eV/atom

Energy/atom

-6.19544

eV/atom

Energy above Hull

0.1321

eV/atom

Uncorrected Energy

-7.9321

eV/atom

Volume/atom

11.85

Å³

c/a Ratio

4.7437

Electronic Properties

Metallic

Non-metal

Band Gap

3.411

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

115.534

GPa

G_VRH

50.630

GPa

Young's Modulus E

132.531

GPa

Poisson Ratio ν

0.309

Pugh Ratio K/G

2.282

Vickers Hardness Est.

4.567

GPa

Ductility

Brittle

Anisotropy

0.022

Lame λ

81.781

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.500

Element Family

Alkali-AlkEarth

Solute Fraction

0.500

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0220

Homogeneous Poisson ν

0.3090

Debye Temperature

731.6

Sound Velocity

4,734.6

m/s

Homogeneity

0.3090

Related Tasks

Related computation task IDs (3)

aaabtdsc aaaclsos aaaeijfq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-775808

Reference Citation

The crystal structure and related material properties of MgO were obtained from the Materials Project database (MP-ID: mp-775808, 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_MgO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.25921014
_cell_length_b   3.25916582
_cell_length_c   15.46054298
_cell_angle_alpha   90.01737923
_cell_angle_beta   89.98568035
_cell_angle_gamma   120.02951487
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgO
_chemical_formula_sum   'Mg6 O6'
_cell_volume   142.18210235
_cell_formula_units_Z   6
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  0.33307216  0.66694627  0.35199978  1.0
  Mg  Mg1  1  0.33339127  0.66658014  0.02079814  1.0
  Mg  Mg2  1  -0.00006051  0.99995700  0.18622464  1.0
  Mg  Mg3  1  0.99905471  0.00144787  0.51789529  1.0
  Mg  Mg4  1  0.00102909  0.99872205  0.85256789  1.0
  Mg  Mg5  1  0.66673608  0.33323184  0.68610545  1.0
  O  O6  1  0.33324822  0.66668358  0.14839227  1.0
  O  O7  1  0.33245309  0.66787157  0.47958076  1.0
  O  O8  1  0.00023667  0.99970232  0.98158602  1.0
  O  O9  1  0.99987796  0.00010372  0.31400082  1.0
  O  O10  1  0.99993277  -0.00000027  0.64689181  1.0
  O  O11  1  0.66762850  0.33215393  0.81392813  1.0

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