MgSiN2

弹性数据 ELA

MP-ID: mp-1017514 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

MgSiN2

MP-ID

mp-1017514

Elements

Sites

Density

3.8723

g/cm³

Volume

34.48

Å³

Cell a

2.8515

Cell b

2.8515

Cell c

5.1657

α Angle

73.98

β Angle

73.98

γ Angle

60.00

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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 20)

2θ	d (Å)	I	hkl
18.12	4.8963	12.5	(0,0,1)
36.71	2.4482	13.7	(0,0,2)
38.46	2.3407	20.1	(1,0,1)
38.46	2.3407	10.1	(1,1,0)
44.20	2.0492	100.0	(1,0,-1)
44.20	2.0492	50.0	(1,1,2)
57.65	1.5991	2.4	(1,1,3)
63.09	1.4735	27.6	(1,0,3)
63.09	1.4735	13.8	(1,1,-2)
65.46	1.4258	13.8	(1,-1,0)
65.46	1.4258	27.6	(2,1,1)
75.27	1.2624	8.4	(1,1,4)
77.47	1.2321	4.3	(1,-1,2)
77.47	1.2321	4.3	(2,1,3)
77.47	1.2321	4.3	(2,1,-1)
78.07	1.2241	6.1	(0,0,4)
78.56	1.2177	3.7	(2,0,0)
78.56	1.2177	1.8	(2,2,2)
82.40	1.1704	13.2	(2,0,2)
82.40	1.1704	6.6	(2,2,0)

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Energy Properties

Formation Energy/atom

-1.06345

eV/atom

Energy/atom

-6.99654

eV/atom

Energy above Hull

0.2826

eV/atom

Uncorrected Energy

-6.8160

eV/atom

Volume/atom

8.62

Å³

c/a Ratio

1.8115

Electronic Properties

Metallic

Non-metal

Band Gap

4.180

Direct Gap

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

222.992

GPa

G_VRH

171.341

GPa

Young's Modulus E

409.213

GPa

Poisson Ratio ν

0.194

Pugh Ratio K/G

1.301

Vickers Hardness Est.

26.782

GPa

Ductility

Ductile

Anisotropy

0.627

Lame λ

108.765

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.750

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.6270

Homogeneous Poisson ν

0.1940

Debye Temperature

1,065.3

Sound Velocity

7,339.0

m/s

Homogeneity

0.1940

Related Tasks

Related computation task IDs (3)

aaacisoy aaafaqxq aaafatzm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1017514

Reference Citation

The crystal structure and related material properties of MgSiN2 were obtained from the Materials Project database (MP-ID: mp-1017514, 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_MgSiN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.85152539
_cell_length_b   2.85152539
_cell_length_c   5.16567483
_cell_angle_alpha   73.97795788
_cell_angle_beta   73.97795788
_cell_angle_gamma   60.00001422
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSiN2
_chemical_formula_sum   'Mg1 Si1 N2'
_cell_volume   34.47891383
_cell_formula_units_Z   1
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  0.00000000  0.00000000  0.00000000  1.0
  Si  Si1  1  0.50000000  0.50000000  0.50000000  1.0
  N  N2  1  0.76333700  0.76333700  0.70998900  1.0
  N  N3  1  0.23666300  0.23666300  0.29001100  1.0

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