LiP

Elasticity Data ELA

MP-ID: mp-9588 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

LiP

MP-ID

mp-9588

Elements

Sites

Density

2.0266

g/cm³

Volume

248.53

Å³

Cell a

4.9298

Cell b

5.5821

Cell c

9.0661

α Angle

95.02

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/c

Point Group

2/m

Crystal System

Monoclinic

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 24)

2θ	d (Å)	I	hkl
17.99	4.9318	70.7	(0,1,-1)
19.47	4.5601	57.4	(0,1,1)
19.66	4.5156	49.3	(0,0,2)
20.53	4.3271	7.0	(1,0,1)
24.13	3.6889	97.9	(1,1,0)
25.55	3.4866	4.3	(1,1,-1)
26.63	3.3476	75.2	(1,1,1)
26.77	3.3299	100.0	(1,0,2)
30.38	2.9418	65.8	(1,1,-2)
32.21	2.7788	4.5	(1,1,2)
35.12	2.5553	49.4	(0,1,3)
36.44	2.4659	62.2	(0,2,-2)
37.12	2.4217	1.1	(1,2,0)
37.72	2.3850	36.2	(1,2,-1)
37.83	2.3779	7.5	(2,0,1)
39.52	2.2801	2.6	(0,2,2)
39.73	2.2687	53.4	(1,1,3)
39.93	2.2578	2.6	(0,0,4)
40.01	2.2534	28.5	(2,1,0)
41.65	2.1684	5.2	(2,1,1)
41.75	2.1636	3.5	(2,0,2)
43.74	2.0695	6.3	(1,2,2)
44.12	2.0528	1.8	(1,0,4)
44.28	2.0455	35.2	(2,1,-2)

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Energy Properties

Formation Energy/atom

-0.61667

eV/atom

Energy/atom

-6.31106

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-6.3111

eV/atom

Volume/atom

15.53

Å³

c/a Ratio

1.8390

Electronic Properties

Metallic

Non-metal

Band Gap

0.810

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

41.365

GPa

G_VRH

26.861

GPa

Young's Modulus E

66.244

GPa

Poisson Ratio ν

0.233

Pugh Ratio K/G

1.540

Vickers Hardness Est.

5.273

GPa

Ductility

Ductile

Anisotropy

0.126

Lame λ

23.458

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Li · 0.500

Element Family

Alkali-AlkEarth

Solute Fraction

0.500

Interstitial Fraction

0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1260

Homogeneous Poisson ν

0.2330

Debye Temperature

481.2

Sound Velocity

4,033.9

m/s

Homogeneity

0.2330

Related Tasks

Related computation task IDs (4)

aaaceizl aaacmzpk aaadrjjj aaaemnsi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9588

Reference Citation

The crystal structure and related material properties of LiP were obtained from the Materials Project database (MP-ID: mp-9588, 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_LiP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.92983196
_cell_length_b   5.58204866
_cell_length_c   9.06607822
_cell_angle_alpha   95.02332278
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiP
_chemical_formula_sum   'Li8 P8'
_cell_volume   248.52719555
_cell_formula_units_Z   8
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  0.38732848  0.11290928  0.32945042  1.0
  Li  Li1  1  0.88732848  0.38709072  0.17054958  1.0
  Li  Li2  1  0.61267152  0.88709072  0.67054958  1.0
  Li  Li3  1  0.11267152  0.61290928  0.82945042  1.0
  Li  Li4  1  0.66014523  0.80180654  0.03062468  1.0
  Li  Li5  1  0.16014523  0.69819346  0.46937532  1.0
  Li  Li6  1  0.33985477  0.19819346  0.96937532  1.0
  Li  Li7  1  0.83985477  0.30180654  0.53062468  1.0
  P  P8  1  0.89521157  0.97570499  0.29199262  1.0
  P  P9  1  0.39521157  0.52429501  0.20800738  1.0
  P  P10  1  0.10478843  0.02429501  0.70800738  1.0
  P  P11  1  0.60478843  0.47570499  0.79199262  1.0
  P  P12  1  0.15780328  0.80666231  0.11294951  1.0
  P  P13  1  0.65780328  0.69333769  0.38705049  1.0
  P  P14  1  0.84219672  0.19333769  0.88705049  1.0
  P  P15  1  0.34219672  0.30666231  0.61294951  1.0

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