Li2PNO2

Elasticity Data ELA

MP-ID: mp-1020019 · Space group: Cmc2_1 (#36)

Materials Project API

Basic Information

Formula

Li2PNO2

MP-ID

mp-1020019

Elements

Sites

Density

2.5416

g/cm³

Volume

118.73

Å³

Cell a

5.3304

Cell b

5.3304

Cell c

4.7490

α Angle

90.00

β Angle

90.00

γ Angle

118.37

Space Group

Cmc2_1

Point Group

mm2

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
18.92	4.6901	36.1	(1,0,-1,0)
19.39	4.5779	59.9	(1,-1,0,0)
26.71	3.3370	100.0	(1,0,-1,1)
32.80	2.7305	18.0	(1,1,-2,0)
33.64	2.6641	41.3	(2,-1,-1,0)
37.89	2.3745	34.1	(0,0,0,2)
38.01	2.3671	9.2	(1,1,-2,1)
38.76	2.3235	12.6	(2,-1,-1,1)
42.68	2.1185	1.2	(1,0,-1,2)
42.91	2.1078	3.7	(1,-1,0,2)
43.02	2.1027	10.0	(2,0,-2,1)
50.97	1.7918	6.9	(1,1,-2,2)
51.16	1.7854	1.2	(2,1,-3,0)
51.56	1.7726	9.9	(2,-1,-1,2)
52.14	1.7542	1.3	(3,-1,-2,0)
52.72	1.7362	4.0	(3,-2,-1,0)
54.94	1.6712	2.0	(2,1,-3,1)
55.87	1.6455	9.7	(3,-1,-2,1)
56.43	1.6306	1.6	(3,-2,-1,1)
59.09	1.5634	17.5	(3,0,-3,0)
60.69	1.5260	7.8	(3,-3,0,0)
61.86	1.4999	7.1	(1,0,-1,3)
62.55	1.4850	1.3	(3,0,-3,1)
65.40	1.4270	1.4	(2,1,-3,2)

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Energy Properties

Formation Energy/atom

-2.11282

eV/atom

Energy/atom

-6.69074

eV/atom

Energy above Hull

0.0524

eV/atom

Uncorrected Energy

-6.4617

eV/atom

Volume/atom

9.89

Å³

c/a Ratio

0.8909

Electronic Properties

Metallic

Non-metal

Band Gap

5.602

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0006

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

87.664

GPa

G_VRH

60.241

GPa

Young's Modulus E

147.042

GPa

Poisson Ratio ν

0.220

Pugh Ratio K/G

1.455

Vickers Hardness Est.

11.179

GPa

Ductility

Ductile

Anisotropy

0.393

Lame λ

47.503

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Li · 0.333

Element Family

Alkali-AlkEarth

Solute Fraction

0.667

Interstitial Fraction

0.333

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.3930

Homogeneous Poisson ν

0.2200

Debye Temperature

863.1

Sound Velocity

5,386.7

m/s

Homogeneity

0.2200

Related Tasks

Related computation task IDs (4)

aaacgbsp aaaclmfh aaadsxhl aaadyrpx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1020019

Reference Citation

The crystal structure and related material properties of Li2PNO2 were obtained from the Materials Project database (MP-ID: mp-1020019, 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_Li2PNO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33040158
_cell_length_b   5.33040158
_cell_length_c   4.74896900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   118.37199437
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2PNO2
_chemical_formula_sum   'Li4 P2 N2 O4'
_cell_volume   118.72525363
_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
  Li  Li0  1  0.32513600  0.99379300  0.50155600  1.0
  Li  Li1  1  0.99379300  0.32513600  0.50155600  1.0
  Li  Li2  1  0.67486400  0.00620700  0.00155600  1.0
  Li  Li3  1  0.00620700  0.67486400  0.00155600  1.0
  P  P4  1  0.65375000  0.65375000  0.49851100  1.0
  P  P5  1  0.34625000  0.34625000  0.99851100  1.0
  N  N6  1  0.38700000  0.38700000  0.34117600  1.0
  N  N7  1  0.61300000  0.61300000  0.84117600  1.0
  O  O8  1  0.94449700  0.66640300  0.41910100  1.0
  O  O9  1  0.66640300  0.94449700  0.41910100  1.0
  O  O10  1  0.05550300  0.33359700  0.91910100  1.0
  O  O11  1  0.33359700  0.05550300  0.91910100  1.0

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