YWN3

Elasticity Data ELA

MP-ID: mp-989609 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

YWN3

MP-ID

mp-989609

Elements

Sites

Density

7.5033

g/cm³

Volume

139.32

Å³

Cell a

6.8488

Cell b

6.8488

Cell c

6.0706

α Angle

90.00

β Angle

90.00

γ Angle

150.71

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

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
13.36	6.6262	13.3	(1,-1,0)
19.83	4.4762	24.0	(1,-1,1)
26.60	3.3510	33.2	(1,0,0)
26.91	3.3131	2.1	(2,-2,0)
29.43	3.0353	52.6	(0,0,2)
30.47	2.9337	77.4	(1,0,1)
30.74	2.9082	100.0	(2,-2,1)
32.44	2.7596	7.3	(1,-1,2)
32.86	2.7256	8.8	(2,-1,0)
36.12	2.4865	38.2	(2,-1,1)
40.08	2.2496	14.3	(1,0,2)
42.97	2.1049	21.5	(3,-2,0)
44.68	2.0280	19.4	(2,-1,2)
45.62	1.9887	9.7	(3,-2,1)
46.95	1.9353	2.1	(1,-1,3)
51.15	1.7860	3.7	(3,-3,2)
52.85	1.7322	14.6	(1,0,3)
52.87	1.7318	14.3	(1,1,0)
52.94	1.7297	26.5	(3,-2,2)
53.03	1.7269	22.9	(2,-2,3)
55.30	1.6612	6.2	(4,-3,0)
55.47	1.6566	8.3	(4,-4,0)
56.65	1.6247	10.6	(2,-1,3)
57.02	1.6151	3.1	(2,0,1)

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Energy Properties

Formation Energy/atom

-1.19915

eV/atom

Energy/atom

-21.01268

eV/atom

Energy above Hull

0.0224

eV/atom

Uncorrected Energy

-9.8554

eV/atom

Volume/atom

13.93

Å³

c/a Ratio

0.8864

Electronic Properties

Metallic

Non-metal

Band Gap

1.126

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0011

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

K_VRH

144.802

GPa

G_VRH

69.624

GPa

Young's Modulus E

180.020

GPa

Poisson Ratio ν

0.293

Pugh Ratio K/G

2.080

Vickers Hardness Est.

7.162

GPa

Ductility

Brittle

Anisotropy

0.478

Lame λ

98.386

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

0.4780

Homogeneous Poisson ν

0.2930

Debye Temperature

420.5

Sound Velocity

3,399.4

m/s

Homogeneity

0.2930

Related Tasks

Related computation task IDs (5)

aaadogdu aaadurhy aaadxfmc aaaepjck aaafbfda

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-989609

Reference Citation

The crystal structure and related material properties of YWN3 were obtained from the Materials Project database (MP-ID: mp-989609, 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   6.84880045
_cell_length_b   6.84880045
_cell_length_c   6.07064000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   150.70701761
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YWN3
_chemical_formula_sum   'Y2 W2 N6'
_cell_volume   139.32116429
_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  0.68527000  0.31473000  0.25000000  1.0
  Y  Y1  1  0.31473000  0.68527000  0.75000000  1.0
  W  W2  1  0.07070000  0.92930000  0.75000000  1.0
  W  W3  1  0.92930000  0.07070000  0.25000000  1.0
  N  N4  1  0.16003000  0.83997000  0.98201000  1.0
  N  N5  1  0.83997000  0.16003000  0.48201000  1.0
  N  N6  1  0.50324000  0.49676000  0.75000000  1.0
  N  N7  1  0.83997000  0.16003000  0.01799000  1.0
  N  N8  1  0.16003000  0.83997000  0.51799000  1.0
  N  N9  1  0.49676000  0.50324000  0.25000000  1.0

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