ScN

弹性数据 ELA

MP-ID: mp-1009750 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

ScN

MP-ID

mp-1009750

Elements

Sites

Density

3.3378

g/cm³

Volume

29.33

Å³

Cell a

3.4617

Cell b

3.4617

Cell c

3.4617

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

Crystal System

Cubic

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 8)

2θ	d (Å)	I	hkl
31.66	2.8265	100.0	(1,1,1)
36.71	2.4478	21.8	(1,1,0)
52.90	1.7309	44.7	(2,1,1)
62.97	1.4761	33.3	(2,2,1)
66.12	1.4132	5.1	(2,2,2)
78.08	1.2239	6.0	(2,2,0)
86.69	1.1231	12.6	(3,2,2)
89.54	1.0947	6.7	(3,2,1)

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Energy Properties

Formation Energy/atom

-1.78902

eV/atom

Energy/atom

-9.12439

eV/atom

Energy above Hull

0.3033

eV/atom

Uncorrected Energy

-8.9439

eV/atom

Volume/atom

14.67

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

2.415

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

K_VRH

140.651

GPa

G_VRH

45.635

GPa

Young's Modulus E

123.544

GPa

Poisson Ratio ν

0.354

Pugh Ratio K/G

3.082

Vickers Hardness Est.

2.009

GPa

Ductility

Brittle

Anisotropy

1.657

Lame λ

110.228

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sc · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.500

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.6570

Homogeneous Poisson ν

0.3540

Debye Temperature

505.7

Sound Velocity

4,159.2

m/s

Homogeneity

0.3540

Related Tasks

Related computation task IDs (5)

aaacijkv aaadrdnx aaadxzvm aaaenysh aaafigiw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1009750

Reference Citation

The crystal structure and related material properties of ScN were obtained from the Materials Project database (MP-ID: mp-1009750, 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_ScN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.46171903
_cell_length_b   3.46171903
_cell_length_c   3.46171903
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScN
_chemical_formula_sum   'Sc1 N1'
_cell_volume   29.33326788
_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
  Sc  Sc0  1  0.00000000  0.00000000  0.00000000  1.0
  N  N1  1  0.25000000  0.25000000  0.25000000  1.0

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