KNaH2

Elasticity Data ELA

MP-ID: mp-1007637 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

KNaH2

MP-ID

mp-1007637

Elements

Sites

Density

1.3933

g/cm³

Volume

76.40

Å³

Cell a

3.7832

Cell b

3.7832

Cell c

5.3377

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 22)

2θ	d (Å)	I	hkl
16.61	5.3377	7.8	(0,0,1)
23.52	3.7832	6.5	(1,0,0)
28.93	3.0866	100.0	(1,0,1)
33.50	2.6752	40.1	(1,1,0)
33.58	2.6688	19.9	(0,0,2)
37.61	2.3916	3.0	(1,1,1)
41.40	2.1808	2.2	(1,0,2)
48.10	1.8916	12.7	(2,0,0)
48.16	1.8894	25.3	(1,1,2)
51.24	1.7830	1.0	(2,0,1)
57.11	1.6128	25.4	(2,1,1)
57.22	1.6101	12.6	(1,0,3)
59.94	1.5433	11.9	(2,0,2)
70.39	1.3376	3.4	(2,2,0)
70.58	1.3344	1.7	(0,0,4)
77.83	1.2273	4.6	(3,0,1)
77.92	1.2261	9.1	(2,1,3)
80.24	1.1964	4.5	(3,1,0)
80.29	1.1958	4.5	(2,2,2)
80.42	1.1941	4.4	(1,1,4)
89.85	1.0917	6.6	(3,1,2)
89.98	1.0904	3.3	(2,0,4)

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Energy Properties

Formation Energy/atom

-0.23585

eV/atom

Energy/atom

-4.35902

eV/atom

Energy above Hull

0.0554

eV/atom

Uncorrected Energy

-2.4360

eV/atom

Volume/atom

19.10

Å³

c/a Ratio

1.4109

Electronic Properties

Metallic

Non-metal

Band Gap

2.502

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

17.067

GPa

G_VRH

13.115

GPa

Young's Modulus E

31.322

GPa

Poisson Ratio ν

0.194

Pugh Ratio K/G

1.301

Vickers Hardness Est.

3.624

GPa

Ductility

Ductile

Anisotropy

0.011

Lame λ

8.324

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.500

Element Family

Alkali-AlkEarth

Solute Fraction

0.500

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0110

Homogeneous Poisson ν

0.1940

Debye Temperature

530.5

Sound Velocity

3,384.9

m/s

Homogeneity

0.1940

Related Tasks

Related computation task IDs (5)

aaacisea aaadclsq aaadtlcs aaaeoexl aaafsiek

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1007637

Reference Citation

The crystal structure and related material properties of KNaH2 were obtained from the Materials Project database (MP-ID: mp-1007637, 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_KNaH2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.78323300
_cell_length_b   3.78323300
_cell_length_c   5.33767000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KNaH2
_chemical_formula_sum   'K1 Na1 H2'
_cell_volume   76.39728037
_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  0.00000000  1.0
  Na  Na1  1  0.00000000  0.00000000  0.50000000  1.0
  H  H2  1  0.00000000  0.00000000  0.00000000  1.0
  H  H3  1  0.50000000  0.50000000  0.50000000  1.0

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