YWN3

Elasticity Data ELA

MP-ID: mp-989576 · Space group: R3c (#161)

Materials Project API

Basic Information

Formula

YWN3

MP-ID

mp-989576

Elements

Sites

Density

8.3557

g/cm³

Volume

125.11

Å³

Cell a

5.6431

Cell b

5.6431

Cell c

5.6431

α Angle

59.32

β Angle

59.32

γ Angle

59.32

Space Group

R3c

Point Group

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 24)

2θ	d (Å)	I	hkl
22.40	3.9694	35.3	(1,1,0)
31.72	2.8213	100.0	(2,1,1)
32.05	2.7926	92.3	(1,0,-1)
37.61	2.3914	1.1	(2,1,0)
38.89	2.3155	1.4	(2,2,2)
39.45	2.2840	3.7	(2,0,0)
45.71	1.9847	44.6	(2,2,0)
51.25	1.7825	10.5	(3,2,1)
51.70	1.7680	4.8	(2,1,-1)
51.70	1.7680	2.4	(2,-1,1)
56.28	1.6345	19.7	(3,3,2)
56.92	1.6178	13.2	(1,0,3)
56.92	1.6178	26.4	(3,1,0)
57.13	1.6123	21.9	(2,-1,-1)
66.26	1.4106	4.3	(2,2,4)
66.26	1.4106	8.5	(4,2,2)
67.03	1.3963	8.6	(2,0,-2)
67.03	1.3963	4.3	(2,-2,0)
70.53	1.3353	2.4	(4,3,3)
71.27	1.3231	2.8	(4,1,1)
71.65	1.3172	3.4	(3,0,-1)
75.51	1.2591	11.0	(4,3,1)
75.51	1.2591	5.5	(4,1,3)
76.05	1.2514	10.6	(3,2,-1)

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Energy Properties

Formation Energy/atom

-1.17566

eV/atom

Energy/atom

-20.98919

eV/atom

Energy above Hull

0.0459

eV/atom

Uncorrected Energy

-9.8319

eV/atom

Volume/atom

12.51

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

1.540

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

163.844

GPa

G_VRH

35.462

GPa

Young's Modulus E

99.227

GPa

Poisson Ratio ν

0.399

Pugh Ratio K/G

4.620

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

22.738

Lame λ

140.203

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.600

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

22.7380

Homogeneous Poisson ν

0.3990

Debye Temperature

299.0

Sound Velocity

2,331.8

m/s

Homogeneity

0.3990

Related Tasks

Related computation task IDs (5)

aaadoixd aaadvvdp aaaefnuo aaaepieb aaafbfad

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-989576

Reference Citation

The crystal structure and related material properties of YWN3 were obtained from the Materials Project database (MP-ID: mp-989576, 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_YWN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.64312981
_cell_length_b   5.64312981
_cell_length_c   5.64313010
_cell_angle_alpha   59.32152713
_cell_angle_beta   59.32152713
_cell_angle_gamma   59.32152365
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YWN3
_chemical_formula_sum   'Y2 W2 N6'
_cell_volume   125.10776916
_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  0.26771000  0.26771000  0.26771000  1.0
  Y  Y1  1  0.76771000  0.76771000  0.76771000  1.0
  W  W2  1  0.50752000  0.50752000  0.50752000  1.0
  W  W3  1  0.00752000  0.00752000  0.00752000  1.0
  N  N4  1  0.15351000  0.73199000  0.32097000  1.0
  N  N5  1  0.82097000  0.23199000  0.65351000  1.0
  N  N6  1  0.32097000  0.15351000  0.73199000  1.0
  N  N7  1  0.65351000  0.82097000  0.23199000  1.0
  N  N8  1  0.23199000  0.65351000  0.82097000  1.0
  N  N9  1  0.73199000  0.32097000  0.15351000  1.0

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