K2NiP2

Elasticity Data ELA

MP-ID: mp-9672 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

K2NiP2

MP-ID

mp-9672

Elements

Sites

Density

2.7066

g/cm³

Volume

243.98

Å³

Cell a

5.5534

Cell b

6.4076

Cell c

7.5681

α Angle

115.04

β Angle

90.00

γ Angle

90.00

Space Group

Cmcm

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
12.91	6.8565	78.1	(0,0,1)
15.26	5.8051	48.0	(0,1,0)
15.26	5.8051	48.0	(0,1,-1)
23.91	3.7212	6.7	(0,1,1)
27.85	3.2038	35.2	(0,2,-1)
28.88	3.0913	100.0	(1,1,1)
30.65	2.9172	4.9	(1,0,2)
30.81	2.9026	6.1	(0,2,0)
32.24	2.7767	11.0	(2,0,0)
34.86	2.5737	11.5	(2,0,1)
34.88	2.5724	20.7	(1,2,0)
34.88	2.5724	20.7	(1,2,-2)
35.61	2.5214	16.2	(0,1,2)
35.61	2.5214	16.2	(0,1,-3)
35.85	2.5049	24.0	(2,1,0)
38.46	2.3408	9.7	(0,2,1)
38.46	2.3408	9.7	(0,2,-3)
40.54	2.2254	37.4	(2,1,1)
41.87	2.1577	21.4	(2,0,2)
42.79	2.1135	8.6	(1,0,3)
45.19	2.0064	22.4	(2,2,0)
46.01	1.9728	7.4	(1,3,-1)
46.96	1.9350	2.1	(0,3,0)
46.96	1.9350	2.1	(0,3,-3)

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Energy Properties

Formation Energy/atom

-0.56827

eV/atom

Energy/atom

-8.97275

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-8.9728

eV/atom

Volume/atom

24.40

Å³

c/a Ratio

1.3628

Electronic Properties

Metallic

Non-metal

Band Gap

0.645

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

20.879

GPa

G_VRH

13.474

GPa

Young's Modulus E

33.266

GPa

Poisson Ratio ν

0.234

Pugh Ratio K/G

1.550

Vickers Hardness Est.

2.486

GPa

Ductility

Ductile

Anisotropy

1.496

Lame λ

11.896

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

K · 0.400

Element Family

Alkali-AlkEarth

Solute Fraction

0.600

Interstitial Fraction

0.400

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.4960

Homogeneous Poisson ν

0.2340

Debye Temperature

299.7

Sound Velocity

2,472.6

m/s

Homogeneity

0.2340

Related Tasks

Related computation task IDs (6)

aaacmyox aaadnbmt aaaelxzo aaaenouc aaafabtv aaafiyar

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9672

Reference Citation

The crystal structure and related material properties of K2NiP2 were obtained from the Materials Project database (MP-ID: mp-9672, 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_K2NiP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.55337962
_cell_length_b   6.40759583
_cell_length_c   7.56808620
_cell_angle_alpha   115.04499066
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2NiP2
_chemical_formula_sum   'K4 Ni2 P4'
_cell_volume   243.98047300
_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  0.75000000  0.41547978  0.83095956  1.0
  K  K1  1  0.75000000  0.78755597  0.57511295  1.0
  K  K2  1  0.25000000  0.58452022  0.16904044  1.0
  K  K3  1  0.25000000  0.21244403  0.42488705  1.0
  Ni  Ni4  1  -0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni5  1  0.50000000  0.00000000  0.00000000  1.0
  P  P6  1  0.75000000  0.26939656  0.20052308  1.0
  P  P7  1  0.25000000  0.06887347  0.79947692  1.0
  P  P8  1  0.25000000  0.73060344  0.79947692  1.0
  P  P9  1  0.75000000  0.93112653  0.20052308  1.0

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