Li6PS5I

Elasticity Data ELA

MP-ID: mp-950995 · Space group: Cc (#9)

Materials Project API

Basic Information

Formula

Li6PS5I

MP-ID

mp-950995

Elements

Sites

Density

2.2210

g/cm³

Volume

538.08

Å³

Cell a

7.2906

Cell b

7.2906

Cell c

12.3979

α Angle

73.21

β Angle

73.21

γ Angle

60.01

Space Group

Point Group

Crystal System

Monoclinic

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
14.24	6.2181	1.8	(1,0,0)
14.88	5.9519	4.4	(1,1,0)
14.93	5.9351	8.9	(1,0,1)
15.16	5.8440	4.3	(0,0,2)
17.28	5.1313	100.0	(1,0,-1)
17.36	5.1077	48.9	(1,1,2)
24.41	3.6460	44.1	(1,-1,0)
24.42	3.6453	89.2	(2,1,1)
24.65	3.6111	43.3	(1,1,-2)
24.76	3.5953	84.9	(1,0,3)
25.59	3.4806	1.0	(1,-1,1)
28.71	3.1090	42.5	(2,0,0)
28.77	3.1033	23.4	(2,2,2)
28.79	3.1005	37.5	(2,1,-1)
28.86	3.0933	42.2	(1,-1,2)
28.94	3.0853	40.3	(2,1,3)
29.09	3.0696	45.8	(1,0,-3)
29.21	3.0572	20.4	(1,1,4)
30.03	2.9760	31.2	(2,2,0)
30.11	2.9675	60.5	(2,0,2)
30.60	2.9220	27.3	(0,0,4)
34.97	2.5657	6.5	(2,0,-2)
35.14	2.5539	3.3	(2,2,4)
37.77	2.3815	1.3	(2,-1,0)

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Energy Properties

Formation Energy/atom

-1.29089

eV/atom

Energy/atom

-4.29704

eV/atom

Energy above Hull

0.0021

eV/atom

Uncorrected Energy

-4.0744

eV/atom

Volume/atom

20.70

Å³

c/a Ratio

1.7005

Electronic Properties

Metallic

Non-metal

Band Gap

2.274

Direct Gap

Yes

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0055

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

K_VRH

26.780

GPa

G_VRH

13.335

GPa

Young's Modulus E

34.310

GPa

Poisson Ratio ν

0.286

Pugh Ratio K/G

2.008

Vickers Hardness Est.

1.026

GPa

Ductility

Brittle

Anisotropy

0.031

Lame λ

17.890

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Li · 0.462

Element Family

Alkali-AlkEarth

Solute Fraction

0.538

Interstitial Fraction

0.077

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0310

Homogeneous Poisson ν

0.2860

Debye Temperature

342.4

Sound Velocity

2,732.3

m/s

Homogeneity

0.2860

Related Tasks

Related computation task IDs (2)

aaacckkq aaaefwre

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-950995

Reference Citation

The crystal structure and related material properties of Li6PS5I were obtained from the Materials Project database (MP-ID: mp-950995, 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_Li6PS5I
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.29061802
_cell_length_b   7.29061802
_cell_length_c   12.39791184
_cell_angle_alpha   73.21110845
_cell_angle_beta   73.21110845
_cell_angle_gamma   60.01252315
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li6PS5I
_chemical_formula_sum   'Li12 P2 S10 I2'
_cell_volume   538.08487503
_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  0.05341400  0.97812900  0.63409300  1.0
  Li  Li1  1  0.97812900  0.05341400  0.13409300  1.0
  Li  Li2  1  0.58097500  0.44802100  0.15324800  1.0
  Li  Li3  1  0.44802100  0.58097500  0.65324800  1.0
  Li  Li4  1  0.66959800  0.71370100  0.88933700  1.0
  Li  Li5  1  0.71370100  0.66959800  0.38933700  1.0
  Li  Li6  1  0.54855000  0.02886300  0.55864800  1.0
  Li  Li7  1  0.02886300  0.54855000  0.05864800  1.0
  Li  Li8  1  0.72434400  0.29277100  0.88859500  1.0
  Li  Li9  1  0.29277100  0.72434400  0.38859500  1.0
  Li  Li10  1  0.22512800  0.21168100  0.38143900  1.0
  Li  Li11  1  0.21168100  0.22512800  0.88143900  1.0
  P  P12  1  0.50738700  0.99789200  0.12092100  1.0
  P  P13  1  0.99789200  0.50738700  0.62092100  1.0
  S  S14  1  0.82615400  0.79369800  0.68170300  1.0
  S  S15  1  0.79369800  0.82615400  0.18170300  1.0
  S  S16  1  0.32965600  0.29200000  0.17458000  1.0
  S  S17  1  0.29200000  0.32965600  0.67458000  1.0
  S  S18  1  0.56331400  0.05204000  0.94459500  1.0
  S  S19  1  0.05204000  0.56331400  0.44459500  1.0
  S  S20  1  0.87629700  0.37718900  0.99895600  1.0
  S  S21  1  0.37718900  0.87629700  0.49895600  1.0
  S  S22  1  0.82158400  0.33807300  0.67915800  1.0
  S  S23  1  0.33807300  0.82158400  0.17915800  1.0
  I  I24  1  0.26761600  0.74192400  0.86712900  1.0
  I  I25  1  0.74192400  0.26761600  0.36712900  1.0

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