KNaICl

Elasticity Data ELA

MP-ID: mp-1002081 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

KNaICl

MP-ID

mp-1002081

Elements

Sites

Density

2.6866

g/cm³

Volume

138.73

Å³

Cell a

4.5104

Cell b

4.5104

Cell c

6.8191

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
12.98	6.8191	27.0	(0,0,1)
19.68	4.5104	49.8	(1,0,0)
23.65	3.7619	54.2	(1,0,1)
26.14	3.4095	59.9	(0,0,2)
27.98	3.1893	100.0	(1,1,0)
30.95	2.8890	15.3	(1,1,1)
32.93	2.7199	27.6	(1,0,2)
38.66	2.3292	80.4	(1,1,2)
39.65	2.2730	2.1	(0,0,3)
39.98	2.2552	36.4	(2,0,0)
42.21	2.1411	7.1	(2,0,1)
44.64	2.0298	9.7	(1,0,3)
44.94	2.0171	11.6	(2,1,0)
46.98	1.9343	16.7	(2,1,1)
48.39	1.8810	40.5	(2,0,2)
49.23	1.8510	4.7	(1,1,3)
52.73	1.7361	14.5	(2,1,2)
53.77	1.7048	7.3	(0,0,4)
57.57	1.6009	3.0	(2,0,3)
57.82	1.5947	11.5	(2,2,0)
57.82	1.5947	5.5	(1,0,4)
59.53	1.5528	2.8	(2,2,1)
61.46	1.5087	7.6	(2,1,3)
61.70	1.5035	2.3	(3,0,0)

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Energy Properties

Formation Energy/atom

-1.71567

eV/atom

Energy/atom

-3.17708

eV/atom

Energy above Hull

0.1693

eV/atom

Uncorrected Energy

-3.0236

eV/atom

Volume/atom

34.68

Å³

c/a Ratio

1.5119

Electronic Properties

Metallic

Non-metal

Band Gap

4.010

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0019

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

K_VRH

14.528

GPa

G_VRH

8.011

GPa

Young's Modulus E

20.301

GPa

Poisson Ratio ν

0.267

Pugh Ratio K/G

1.814

Vickers Hardness Est.

0.367

GPa

Ductility

Brittle

Anisotropy

0.943

Lame λ

9.187

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

0.9430

Homogeneous Poisson ν

0.2670

Debye Temperature

374.7

Sound Velocity

1,921.0

m/s

Homogeneity

0.2670

Related Tasks

Related computation task IDs (5)

aaadoqwa aaadvzcd aaadxikk aaaepadg aaafbobl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1002081

Reference Citation

The crystal structure and related material properties of KNaICl were obtained from the Materials Project database (MP-ID: mp-1002081, 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_KNaICl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.51040000
_cell_length_b   4.51040000
_cell_length_c   6.81906400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KNaICl
_chemical_formula_sum   'K1 Na1 I1 Cl1'
_cell_volume   138.72504794
_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
  Na  Na1  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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