KLiICl

Elasticity Data ELA

MP-ID: mp-1021327 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

KLiICl

MP-ID

mp-1021327

Elements

Sites

Density

2.7118

g/cm³

Volume

127.61

Å³

Cell a

4.3107

Cell b

4.3107

Cell c

6.8675

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
12.89	6.8675	19.2	(0,0,1)
20.60	4.3107	85.2	(1,0,0)
24.38	3.6510	98.3	(1,0,1)
25.95	3.4338	69.2	(0,0,2)
29.30	3.0481	100.0	(1,1,0)
32.13	2.7860	10.1	(1,1,1)
33.36	2.6858	50.8	(1,0,2)
39.36	2.2892	1.6	(0,0,3)
39.53	2.2795	85.1	(1,1,2)
41.92	2.1553	35.7	(2,0,0)
44.03	2.0564	4.9	(2,0,1)
44.83	2.0218	18.6	(1,0,3)
47.14	1.9278	19.0	(2,1,0)
49.08	1.8560	28.4	(2,1,1)
49.82	1.8304	3.6	(1,1,3)
49.96	1.8255	41.6	(2,0,2)
53.36	1.7169	8.5	(0,0,4)
54.60	1.6810	24.4	(2,1,2)
57.81	1.5950	10.2	(1,0,4)
58.85	1.5692	2.3	(2,0,3)
60.77	1.5240	11.2	(2,2,0)
62.04	1.4959	21.0	(1,1,4)
62.42	1.4879	2.0	(2,2,1)
63.04	1.4746	13.4	(2,1,3)

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Energy Properties

Formation Energy/atom

-1.65071

eV/atom

Energy/atom

-3.25392

eV/atom

Energy above Hull

0.2547

eV/atom

Uncorrected Energy

-3.1004

eV/atom

Volume/atom

31.90

Å³

c/a Ratio

1.5932

Electronic Properties

Metallic

Non-metal

Band Gap

4.618

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

15.287

GPa

G_VRH

8.606

GPa

Young's Modulus E

21.739

GPa

Poisson Ratio ν

0.263

Pugh Ratio K/G

1.776

Vickers Hardness Est.

0.597

GPa

Ductility

Brittle

Anisotropy

1.313

Lame λ

9.550

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

K · 0.250

Element Family

Alkali-AlkEarth

Solute Fraction

0.750

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.3130

Homogeneous Poisson ν

0.2630

Debye Temperature

577.8

Sound Velocity

1,980.8

m/s

Homogeneity

0.2630

Related Tasks

Related computation task IDs (1)

aaadypzs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1021327

Reference Citation

The crystal structure and related material properties of KLiICl were obtained from the Materials Project database (MP-ID: mp-1021327, 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_KLiICl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.31064600
_cell_length_b   4.31064600
_cell_length_c   6.86751300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLiICl
_chemical_formula_sum   'K1 Li1 I1 Cl1'
_cell_volume   127.60985299
_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
  K  K0  1  0.50000000  0.50000000  0.50000000  1.0
  Li  Li1  1  0.00000000  0.00000000  0.00000000  1.0
  I  I2  1  0.50000000  0.50000000  0.00000000  1.0
  Cl  Cl3  1  0.00000000  0.00000000  0.50000000  1.0

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