LaWN3

Elasticity Data ELA

MP-ID: mp-989524 · Space group: R3c (#161)

Materials Project API

Basic Information

Formula

LaWN3

MP-ID

mp-989524

Elements

Sites

Density

9.3188

g/cm³

Volume

130.00

Å³

Cell a

5.6855

Cell b

5.6855

Cell c

5.6855

α Angle

60.01

β Angle

60.01

γ Angle

60.01

Space Group

R3c

Point Group

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 17)

2θ	d (Å)	I	hkl
22.11	4.0207	8.2	(1,1,0)
31.46	2.8434	97.4	(1,0,-1)
31.47	2.8428	100.0	(2,1,1)
45.10	2.0104	47.5	(2,2,0)
50.77	1.7983	1.6	(2,1,-1)
50.78	1.7980	1.1	(3,1,2)
56.02	1.6416	21.0	(2,-1,-1)
56.02	1.6415	40.6	(3,1,0)
56.04	1.6411	20.4	(3,3,2)
65.67	1.4217	14.7	(2,0,-2)
65.69	1.4214	14.3	(4,2,2)
74.64	1.2715	5.7	(3,2,-1)
74.64	1.2715	11.3	(3,-1,2)
74.65	1.2714	5.9	(4,3,1)
74.65	1.2714	11.8	(4,1,3)
83.23	1.1608	7.4	(4,0,0)
83.26	1.1604	2.3	(4,4,4)

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Energy Properties

Formation Energy/atom

-1.24428

eV/atom

Energy/atom

-22.94405

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.9441

eV/atom

Volume/atom

13.00

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

1.180

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

167.515

GPa

G_VRH

55.095

GPa

Young's Modulus E

148.955

GPa

Poisson Ratio ν

0.352

Pugh Ratio K/G

3.040

Vickers Hardness Est.

2.682

GPa

Ductility

Brittle

Anisotropy

4.747

Lame λ

130.785

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

4.7470

Homogeneous Poisson ν

0.3520

Debye Temperature

346.1

Sound Velocity

2,734.4

m/s

Homogeneity

0.3520

Related Tasks

Related computation task IDs (6)

aaadjtjx aaadpefo aaadvwbh aaaekupi aaaephze aaafbhsn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-989524

Reference Citation

The crystal structure and related material properties of LaWN3 were obtained from the Materials Project database (MP-ID: mp-989524, 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_LaWN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.68549136
_cell_length_b   5.68549136
_cell_length_c   5.68549108
_cell_angle_alpha   60.01458804
_cell_angle_beta   60.01458804
_cell_angle_gamma   60.01458530
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaWN3
_chemical_formula_sum   'La2 W2 N6'
_cell_volume   129.99677794
_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
  La  La0  1  0.53577556  0.53577556  0.53577556  1.0
  La  La1  1  0.03577556  0.03577556  0.03577556  1.0
  W  W2  1  0.78388625  0.78388625  0.78388625  1.0
  W  W3  1  0.28388625  0.28388625  0.28388625  1.0
  N  N4  1  0.00251906  0.10456864  0.55496148  1.0
  N  N5  1  0.60456864  0.50251906  0.05496148  1.0
  N  N6  1  0.05496148  0.60456864  0.50251906  1.0
  N  N7  1  0.50251906  0.05496148  0.60456864  1.0
  N  N8  1  0.55496148  0.00251906  0.10456864  1.0
  N  N9  1  0.10456864  0.55496148  0.00251906  1.0

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