MgCN2

Elasticity Data ELA

MP-ID: mp-9166 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

MgCN2

MP-ID

mp-9166

Elements

Sites

Density

2.4611

g/cm³

Volume

43.40

Å³

Cell a

5.0774

Cell b

5.0774

Cell c

5.0774

α Angle

37.45

β Angle

37.45

γ Angle

37.45

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

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
18.82	4.7157	15.1	(1,1,1)
32.33	2.7687	2.6	(0,1,0)
32.33	2.7687	1.3	(1,0,0)
34.20	2.6222	100.0	(1,1,0)
40.90	2.2065	7.4	(1,2,1)
40.90	2.2065	3.7	(2,1,1)
45.38	1.9985	27.2	(2,2,1)
55.95	1.6434	11.3	(3,2,2)
56.45	1.6300	9.8	(0,1,-1)
56.45	1.6300	19.5	(1,0,-1)
60.05	1.5406	1.8	(1,2,0)
60.05	1.5406	3.5	(2,1,0)
61.91	1.4987	4.9	(3,3,2)
67.68	1.3844	6.4	(0,2,0)
67.68	1.3844	3.2	(2,0,0)
70.19	1.3408	1.2	(3,2,1)
72.03	1.3111	1.4	(2,2,0)
75.11	1.2648	5.4	(3,4,3)
75.11	1.2648	2.7	(4,3,3)
75.22	1.2632	3.1	(1,3,1)
75.22	1.2632	1.6	(3,1,1)
81.68	1.1789	2.7	(4,4,4)
83.54	1.1573	2.0	(3,3,1)
88.66	1.1033	1.1	(2,4,2)

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Energy Properties

Formation Energy/atom

-0.77615

eV/atom

Energy/atom

-8.86966

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-8.8697

eV/atom

Volume/atom

10.85

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

3.757

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

96.751

GPa

G_VRH

31.757

GPa

Young's Modulus E

85.875

GPa

Poisson Ratio ν

0.352

Pugh Ratio K/G

3.047

Vickers Hardness Est.

1.107

GPa

Ductility

Brittle

Anisotropy

6.330

Lame λ

75.580

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

6.3300

Homogeneous Poisson ν

0.3520

Debye Temperature

543.1

Sound Velocity

4,039.9

m/s

Homogeneity

0.3520

Related Tasks

Related computation task IDs (7)

aaacmysz aaadmnut aaaehjke aaaeneaw aaafavij aaafscpb aaagbnuz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9166

Reference Citation

The crystal structure and related material properties of MgCN2 were obtained from the Materials Project database (MP-ID: mp-9166, 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_MgCN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07743298
_cell_length_b   5.07743341
_cell_length_c   5.07743343
_cell_angle_alpha   37.45131886
_cell_angle_beta   37.45131010
_cell_angle_gamma   37.45131022
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCN2
_chemical_formula_sum   'Mg1 C1 N2'
_cell_volume   43.40437661
_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
  C  C1  1  0.50000000  0.50000000  0.50000000  1.0
  N  N2  1  0.41340268  0.41340268  0.41340268  1.0
  N  N3  1  0.58659732  0.58659732  0.58659732  1.0

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