Li14P2(N2O)3

弹性数据 ELA

MP-ID: mp-1020011 · Space group: P-3 (#147)

Materials Project API

Basic Information

Formula

Li14P2(N2O)3

MP-ID

mp-1020011

Elements

Sites

Density

2.1297

g/cm³

Volume

227.02

Å³

Cell a

5.6986

Cell b

5.6986

Cell c

8.0720

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3

Point Group

-3

Crystal System

Trigonal

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 24)

2θ	d (Å)	I	hkl
17.97	4.9352	9.6	(1,0,-1,0)
21.10	4.2106	100.0	(1,0,-1,1)
22.02	4.0360	6.6	(0,0,0,2)
28.57	3.1243	5.6	(1,0,-1,2)
31.40	2.8493	11.1	(2,-1,-1,0)
33.30	2.6907	17.6	(0,0,0,3)
33.35	2.6868	30.2	(2,-1,-1,1)
36.41	2.4676	1.5	(2,0,-2,0)
38.09	2.3624	5.2	(1,0,-1,3)
38.14	2.3598	7.5	(2,0,-2,1)
42.96	2.1053	2.1	(2,0,-2,2)
46.42	1.9563	1.5	(2,-1,-1,3)
48.75	1.8679	5.8	(1,0,-1,4)
48.75	1.8679	2.9	(1,-1,0,4)
48.82	1.8653	2.9	(3,-1,-2,0)
50.20	1.8174	13.6	(3,-1,-2,1)
54.17	1.6932	1.6	(3,-1,-2,2)
55.83	1.6468	19.9	(2,-1,-1,4)
55.89	1.6451	20.2	(3,0,-3,0)
60.32	1.5344	3.0	(1,0,-1,5)
60.38	1.5330	1.9	(3,-1,-2,3)
60.80	1.5234	1.1	(3,0,-3,2)
65.52	1.4247	1.8	(4,-2,-2,0)
66.63	1.4035	4.8	(3,0,-3,3)

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Energy Properties

Formation Energy/atom

-1.22778

eV/atom

Energy/atom

-5.32496

eV/atom

Energy above Hull

0.0729

eV/atom

Uncorrected Energy

-5.2425

eV/atom

Volume/atom

9.08

Å³

c/a Ratio

1.4165

Electronic Properties

Metallic

Non-metal

Band Gap

3.601

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

83.023

GPa

G_VRH

68.471

GPa

Young's Modulus E

161.120

GPa

Poisson Ratio ν

0.177

Pugh Ratio K/G

1.213

Vickers Hardness Est.

15.918

GPa

Ductility

Ductile

Anisotropy

0.101

Lame λ

37.376

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Li · 0.560

Element Family

Alkali-AlkEarth

Solute Fraction

0.440

Interstitial Fraction

0.320

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1010

Homogeneous Poisson ν

0.1770

Debye Temperature

946.0

Sound Velocity

6,244.3

m/s

Homogeneity

0.1770

Related Tasks

Related computation task IDs (6)

aaadjodz aaadqdgi aaadrcts aaaefzfi aaaepnbu aaafazep

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1020011

Reference Citation

The crystal structure and related material properties of Li14P2(N2O)3 were obtained from the Materials Project database (MP-ID: mp-1020011, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Li14P2(N2O)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.69863776
_cell_length_b   5.69863776
_cell_length_c   8.07204000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999724
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li14P2(N2O)3
_chemical_formula_sum   'Li14 P2 N6 O3'
_cell_volume   227.01578314
_cell_formula_units_Z   1
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  0.37841700  0.08272600  0.09100700  1.0
  Li  Li1  1  0.70430800  0.62158300  0.09100700  1.0
  Li  Li2  1  0.91727400  0.29569200  0.09100700  1.0
  Li  Li3  1  0.62158300  0.91727400  0.90899300  1.0
  Li  Li4  1  0.29569200  0.37841700  0.90899300  1.0
  Li  Li5  1  0.08272600  0.70430800  0.90899300  1.0
  Li  Li6  1  0.04291500  0.35275800  0.58917700  1.0
  Li  Li7  1  0.30984300  0.95708500  0.58917700  1.0
  Li  Li8  1  0.64724200  0.69015700  0.58917700  1.0
  Li  Li9  1  0.95708500  0.64724200  0.41082300  1.0
  Li  Li10  1  0.69015700  0.04291500  0.41082300  1.0
  Li  Li11  1  0.35275800  0.30984300  0.41082300  1.0
  Li  Li12  1  0.00000000  0.00000000  0.24969900  1.0
  Li  Li13  1  0.00000000  0.00000000  0.75030100  1.0
  P  P14  1  0.66666700  0.33333300  0.77408900  1.0
  P  P15  1  0.33333300  0.66666700  0.22591100  1.0
  N  N16  1  0.37685500  0.07128100  0.82580100  1.0
  N  N17  1  0.69442500  0.62314500  0.82580100  1.0
  N  N18  1  0.92871900  0.30557500  0.82580100  1.0
  N  N19  1  0.62314500  0.92871900  0.17419900  1.0
  N  N20  1  0.30557500  0.37685500  0.17419900  1.0
  N  N21  1  0.07128100  0.69442500  0.17419900  1.0
  O  O22  1  0.66666700  0.33333300  0.55364600  1.0
  O  O23  1  0.33333300  0.66666700  0.44635400  1.0
  O  O24  1  0.00000000  0.00000000  0.50000000  1.0

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