K2NaAlP2

Elasticity Data ELA

MP-ID: mp-9068 · Space group: Ibam (#72)

Materials Project API

Basic Information

Formula

K2NaAlP2

MP-ID

mp-9068

Elements

Sites

Density

2.0886

g/cm³

Volume

302.30

Å³

Cell a

8.5948

Cell b

8.5948

Cell c

8.5948

α Angle

137.21

β Angle

134.73

γ Angle

64.05

Space Group

Ibam

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
12.15	7.2868	15.4	(1,1,-1)
14.70	6.0243	8.8	(1,0,0)
23.04	3.8601	1.9	(1,1,0)
26.95	3.3080	16.2	(1,-1,1)
28.47	3.1352	18.8	(1,-1,-1)
29.66	3.0121	25.0	(2,0,0)
31.05	2.8800	19.3	(0,2,0)
31.18	2.8686	5.2	(1,0,1)
31.45	2.8443	100.0	(2,2,-1)
33.60	2.6674	1.0	(3,2,-2)
35.83	2.5063	5.7	(2,1,0)
36.69	2.4491	23.7	(3,1,-1)
37.01	2.4289	4.9	(3,3,-3)
37.86	2.3765	25.1	(1,3,-1)
39.61	2.2756	55.1	(0,0,2)
41.41	2.1805	1.8	(2,-1,1)
41.58	2.1721	1.7	(1,1,1)
42.17	2.1429	5.5	(3,3,-2)
44.60	2.0316	1.4	(2,3,-1)
45.33	2.0005	2.3	(2,0,1)
47.34	1.9201	1.3	(2,4,-2)
50.52	1.8066	16.1	(3,1,0)
51.02	1.7901	2.5	(1,0,2)
52.00	1.7587	2.6	(4,1,-1)

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Energy Properties

Formation Energy/atom

-0.69577

eV/atom

Energy/atom

-7.41859

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-7.4186

eV/atom

Volume/atom

25.19

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

1.493

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

24.930

GPa

G_VRH

16.531

GPa

Young's Modulus E

40.616

GPa

Poisson Ratio ν

0.228

Pugh Ratio K/G

1.508

Vickers Hardness Est.

3.382

GPa

Ductility

Ductile

Anisotropy

0.454

Lame λ

13.909

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

K · 0.333

Element Family

Alkali-AlkEarth

Solute Fraction

0.667

Interstitial Fraction

0.333

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.4540

Homogeneous Poisson ν

0.2280

Debye Temperature

377.5

Sound Velocity

3,115.6

m/s

Homogeneity

0.2280

Related Tasks

Related computation task IDs (6)

aaadjsbw aaadmxis aaadtghl aaaenota aaafwzeu aaagjegq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9068

Reference Citation

The crystal structure and related material properties of K2NaAlP2 were obtained from the Materials Project database (MP-ID: mp-9068, 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_K2NaAlP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.59478732
_cell_length_b   8.59478732
_cell_length_c   8.59478732
_cell_angle_alpha   137.21146646
_cell_angle_beta   134.72706700
_cell_angle_gamma   64.04938813
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2NaAlP2
_chemical_formula_sum   'K4 Na2 Al2 P4'
_cell_volume   302.29622585
_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
  K  K0  1  0.56564197  0.32359873  0.24204324  1.0
  K  K1  1  0.43435803  0.67640127  0.75795676  1.0
  K  K2  1  0.91844452  0.17640127  0.74204324  1.0
  K  K3  1  0.08155548  0.82359873  0.25795676  1.0
  Na  Na4  1  0.50000000  0.25000000  0.75000000  1.0
  Na  Na5  1  0.50000000  0.75000000  0.25000000  1.0
  Al  Al6  1  0.00000000  0.75000000  0.75000000  1.0
  Al  Al7  1  0.00000000  0.25000000  0.25000000  1.0
  P  P8  1  0.89283683  0.59072360  0.30211323  1.0
  P  P9  1  0.28861037  0.09072360  0.19788677  1.0
  P  P10  1  0.71138963  0.90927640  0.80211323  1.0
  P  P11  1  0.10716317  0.40927640  0.69788677  1.0

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