MgSe

Elasticity Data ELA

MP-ID: mp-1018040 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

MgSe

MP-ID

mp-1018040

Elements

Sites

Density

3.2600

g/cm³

Volume

105.20

Å³

Cell a

4.2216

Cell b

4.2213

Cell c

6.8167

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3mc

Point Group

6mm

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
24.35	3.6560	46.5	(1,-1,0,0)
24.35	3.6559	46.5	(1,0,-1,0)
24.35	3.6556	46.5	(0,1,-1,0)
26.15	3.4084	100.0	(0,0,0,2)
27.69	3.2219	72.5	(1,-1,0,1)
27.69	3.2218	72.5	(1,0,-1,1)
27.69	3.2216	72.5	(0,1,-1,1)
36.03	2.4930	21.2	(1,-1,0,2)
36.03	2.4930	21.2	(1,0,-1,2)
36.03	2.4929	21.2	(0,1,-1,2)
42.84	2.1108	39.9	(2,-1,-1,0)
42.85	2.1107	39.9	(1,-2,1,0)
42.85	2.1106	39.9	(1,1,-2,0)
47.09	1.9299	39.5	(1,-1,0,3)
47.09	1.9299	19.8	(1,0,-1,3)
47.09	1.9299	19.8	(1,0,-1,-3)
47.09	1.9298	39.5	(0,1,-1,3)
49.89	1.8280	6.3	(2,-2,0,0)
49.89	1.8279	6.3	(2,0,-2,0)
49.89	1.8278	6.3	(0,2,-2,0)
50.88	1.7945	30.9	(2,-1,-1,2)
50.89	1.7945	15.4	(1,-2,1,-2)
50.89	1.7945	15.4	(1,-2,1,2)
50.89	1.7944	15.4	(1,1,-2,2)

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Energy Properties

Formation Energy/atom

-1.47430

eV/atom

Energy/atom

-4.03749

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.7091

eV/atom

Volume/atom

26.30

Å³

c/a Ratio

1.6147

Electronic Properties

Metallic

Non-metal

Band Gap

2.579

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

44.971

GPa

G_VRH

16.917

GPa

Young's Modulus E

45.096

GPa

Poisson Ratio ν

0.333

Pugh Ratio K/G

2.658

Vickers Hardness Est.

0.333

GPa

Ductility

Brittle

Anisotropy

0.060

Lame λ

33.693

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

0.0600

Homogeneous Poisson ν

0.3330

Debye Temperature

414.2

Sound Velocity

2,555.3

m/s

Homogeneity

0.3330

Related Tasks

Related computation task IDs (6)

aaacinve aaaclmcx aaaeluxd aaaenlph aaafaoyv aaafjiri

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018040

Reference Citation

The crystal structure and related material properties of MgSe were obtained from the Materials Project database (MP-ID: mp-1018040, 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_MgSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.22160025
_cell_length_b   4.22133418
_cell_length_c   6.81671783
_cell_angle_alpha   89.99999272
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00430264
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSe
_chemical_formula_sum   'Mg2 Se2'
_cell_volume   105.19956857
_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
  Mg  Mg0  1  0.66668051  0.33333630  0.49831224  1.0
  Mg  Mg1  1  0.33331949  0.66666270  0.99831224  1.0
  Se  Se2  1  0.66668165  0.33336723  0.87668776  1.0
  Se  Se3  1  0.33331935  0.66663377  0.37668776  1.0

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