YN

弹性数据 ELA

MP-ID: mp-1017533 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

MP-ID

mp-1017533

Elements

Sites

Density

5.5993

g/cm³

Volume

61.04

Å³

Cell a

3.4211

Cell b

3.4211

Cell c

6.0220

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

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 14)

2θ	d (Å)	I	hkl
29.67	3.0110	29.0	(0,0,0,2)
30.16	2.9628	99.5	(1,0,-1,0)
33.71	2.6585	3.0	(1,0,-1,1)
42.82	2.1119	100.0	(1,0,-1,2)
53.57	1.7106	28.1	(2,-1,-1,0)
61.60	1.5055	6.0	(0,0,0,4)
62.44	1.4873	21.6	(2,-1,-1,2)
62.72	1.4814	4.0	(2,-2,0,0)
62.72	1.4814	8.1	(2,0,-2,0)
70.11	1.3422	17.2	(1,0,-1,4)
70.90	1.3292	20.7	(2,0,-2,2)
86.02	1.1301	13.5	(2,-1,-1,4)
87.01	1.1198	6.5	(3,-1,-2,0)
87.01	1.1198	3.3	(2,1,-3,0)

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Energy Properties

Formation Energy/atom

-1.64449

eV/atom

Energy/atom

-16.36567

eV/atom

Energy above Hull

0.3551

eV/atom

Uncorrected Energy

-8.7332

eV/atom

Volume/atom

15.26

Å³

c/a Ratio

1.7602

Electronic Properties

Metallic

Non-metal

Band Gap

0.206

Direct Gap

Yes

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

146.084

GPa

G_VRH

87.281

GPa

Young's Modulus E

218.356

GPa

Poisson Ratio ν

0.251

Pugh Ratio K/G

1.674

Vickers Hardness Est.

11.954

GPa

Ductility

Ductile

Anisotropy

1.859

Lame λ

87.897

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Y · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.500

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.8590

Homogeneous Poisson ν

0.2510

Debye Temperature

526.0

Sound Velocity

4,383.6

m/s

Homogeneity

0.2510

Related Tasks

Related computation task IDs (5)

aaaddhxx aaadotwr aaadtmrl aaaetqkb aaafiuar

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1017533

Reference Citation

The crystal structure and related material properties of YN were obtained from the Materials Project database (MP-ID: mp-1017533, 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_YN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.42113627
_cell_length_b   3.42113627
_cell_length_c   6.02202000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000526
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YN
_chemical_formula_sum   'Y2 N2'
_cell_volume   61.03986287
_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
  Y  Y0  1  0.00000000  0.00000000  0.50000000  1.0
  Y  Y1  1  0.00000000  0.00000000  0.00000000  1.0
  N  N2  1  0.33333300  0.66666700  0.25000000  1.0
  N  N3  1  0.66666700  0.33333300  0.75000000  1.0

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