LiClO7

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1180532 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

LiClO7

MP-ID

mp-1180532

Elements

Sites

Density

1.8906

g/cm³

Volume

271.20

Å³

Cell a

7.5295

Cell b

7.5295

Cell c

5.5237

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3mc

Point Group

6mm

Crystal System

Hexagonal

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
13.58	6.5208	6.2	(1,0,-1,0)
21.08	4.2147	100.0	(1,0,-1,1)
23.63	3.7648	70.8	(2,-1,-1,0)
31.87	2.8078	55.3	(2,0,-2,1)
32.42	2.7618	23.7	(0,0,0,2)
35.29	2.5431	3.5	(1,0,-1,2)
36.46	2.4646	22.7	(3,-1,-2,0)
40.06	2.2507	9.5	(3,-1,-2,1)
40.06	2.2507	4.7	(3,-2,-1,1)
40.51	2.2269	2.5	(2,-1,-1,2)
42.92	2.1074	2.9	(2,0,-2,2)
44.81	2.0226	2.3	(3,0,-3,1)
48.35	1.8824	4.2	(4,-2,-2,0)
49.57	1.8389	10.2	(3,-1,-2,2)
51.58	1.7719	6.2	(1,0,-1,3)
53.30	1.7188	20.4	(4,-1,-3,1)
53.66	1.7081	2.0	(3,0,-3,2)
56.45	1.6302	3.1	(4,0,-4,0)
57.48	1.6032	7.6	(2,0,-2,3)
59.08	1.5635	2.5	(4,0,-4,1)
61.27	1.5130	2.7	(4,-1,-3,2)
63.02	1.4751	1.5	(3,-1,-2,3)
64.54	1.4439	3.5	(5,-2,-3,1)
65.61	1.4229	3.8	(5,-1,-4,0)

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Energy Properties

Formation Energy/atom

0.04336

eV/atom

Energy/atom

-4.22255

eV/atom

Energy above Hull

0.7154

eV/atom

Uncorrected Energy

-3.6882

eV/atom

Volume/atom

15.07

Å³

c/a Ratio

0.7336

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.0024

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.044260

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.778

Element Family

Metalloid-Nonmetal

Solute Fraction

0.222

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.6837

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

5.6846

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.248%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7671

smaller = more stable mixing

VEC

3.778

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6224

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.431

Family

O-rich Multi-Component

Matrix Element

O · 0.778

Related Tasks

Related computation task IDs (2)

aaaddmsd aaadtehk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1180532

Reference Citation

The crystal structure and related material properties of LiClO7 were obtained from the Materials Project database (MP-ID: mp-1180532, 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_LiClO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.52950782
_cell_length_b   7.52950782
_cell_length_c   5.52367100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999843
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiClO7
_chemical_formula_sum   'Li2 Cl2 O14'
_cell_volume   271.20120784
_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  0.00000000  0.00000000  0.74788800  1.0
  Li  Li1  1  0.00000000  0.00000000  0.24788800  1.0
  Cl  Cl2  1  0.66666700  0.33333300  0.50333100  1.0
  Cl  Cl3  1  0.33333300  0.66666700  0.00333100  1.0
  O  O4  1  0.66666700  0.33333300  0.76670300  1.0
  O  O5  1  0.33333300  0.66666700  0.26670300  1.0
  O  O6  1  0.56130000  0.12259900  0.41445100  1.0
  O  O7  1  0.87740100  0.43870000  0.41445100  1.0
  O  O8  1  0.56130000  0.43870000  0.41445100  1.0
  O  O9  1  0.43870000  0.87740100  0.91445100  1.0
  O  O10  1  0.12259900  0.56130000  0.91445100  1.0
  O  O11  1  0.43870000  0.56130000  0.91445100  1.0
  O  O12  1  0.89385100  0.78770200  0.99759700  1.0
  O  O13  1  0.21229800  0.10614900  0.99759700  1.0
  O  O14  1  0.89385100  0.10614900  0.99759700  1.0
  O  O15  1  0.10614900  0.21229800  0.49759700  1.0
  O  O16  1  0.78770200  0.89385100  0.49759700  1.0
  O  O17  1  0.10614900  0.89385100  0.49759700  1.0

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