K2Cu(PO3)4

Elasticity Data ELA

MP-ID: mp-6598 · Space group: Cc (#9)

Materials Project API

Basic Information

Formula

K2Cu(PO3)4

MP-ID

mp-6598

Elements

Sites

Density

2.7460

g/cm³

Volume

553.48

Å³

Cell a

8.2588

Cell b

8.2588

Cell c

8.2778

α Angle

84.07

β Angle

84.07

γ Angle

97.05

Space Group

Point Group

Crystal System

Monoclinic

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
10.87	8.1396	100.0	(1,0,0)
14.31	6.1878	10.9	(1,-1,0)
14.42	6.1406	1.2	(1,0,1)
16.24	5.4568	28.5	(1,0,-1)
21.74	4.0882	10.9	(0,0,2)
21.84	4.0698	1.4	(2,0,0)
23.08	3.8539	1.8	(2,-1,0)
23.17	3.8387	80.5	(1,0,2)
23.24	3.8272	48.3	(2,0,1)
24.99	3.5634	3.3	(2,-1,1)
25.18	3.5364	12.6	(1,1,2)
25.51	3.4924	23.0	(1,0,-2)
25.57	3.4837	2.8	(2,0,-1)
25.76	3.4584	10.0	(2,1,0)
26.10	3.4136	40.2	(2,-1,-1)
26.12	3.4110	1.5	(1,-1,2)
26.44	3.3715	22.9	(2,1,1)
28.86	3.0939	43.1	(2,-2,0)
29.08	3.0703	9.5	(2,0,2)
29.38	3.0399	97.8	(1,1,-2)
29.51	3.0267	3.1	(2,1,-1)
30.90	2.8937	10.0	(2,-2,1)
30.99	2.8856	49.8	(2,-1,2)
31.27	2.8601	9.2	(2,1,2)

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Energy Properties

Formation Energy/atom

-2.48050

eV/atom

Energy/atom

-7.08046

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-6.6466

eV/atom

Volume/atom

14.57

Å³

c/a Ratio

1.0023

Electronic Properties

Metallic

Non-metal

Band Gap

0.898

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9998

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003610

μB/Å³

Elastic Properties

K_VRH

34.223

GPa

G_VRH

20.176

GPa

Young's Modulus E

50.587

GPa

Poisson Ratio ν

0.254

Pugh Ratio K/G

1.696

Vickers Hardness Est.

3.250

GPa

Ductility

Ductile

Anisotropy

1.187

Lame λ

20.772

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.632

Element Family

Metalloid-Nonmetal

Solute Fraction

0.368

Interstitial Fraction

0.211

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.1870

Homogeneous Poisson ν

0.2540

Debye Temperature

494.1

Sound Velocity

3,010.6

m/s

Homogeneity

0.2540

Related Tasks

Related computation task IDs (3)

aaacexks aaadullx aaaegcuf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-6598

Reference Citation

The crystal structure and related material properties of K2Cu(PO3)4 were obtained from the Materials Project database (MP-ID: mp-6598, 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_K2Cu(PO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.25876263
_cell_length_b   8.25876263
_cell_length_c   8.27783930
_cell_angle_alpha   84.06913219
_cell_angle_beta   84.06913219
_cell_angle_gamma   97.04856030
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2Cu(PO3)4
_chemical_formula_sum   'K4 Cu2 P8 O24'
_cell_volume   553.47943726
_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  0.79794800  0.54040700  0.90042800  1.0
  K  K1  1  0.54040700  0.79794800  0.40042800  1.0
  K  K2  1  0.50126300  0.22643500  0.60993900  1.0
  K  K3  1  0.22643500  0.50126300  0.10993900  1.0
  Cu  Cu4  1  0.87478300  0.18729500  0.25360000  1.0
  Cu  Cu5  1  0.18729500  0.87478300  0.75360000  1.0
  P  P6  1  0.22547000  0.07453700  0.30752900  1.0
  P  P7  1  0.07453700  0.22547000  0.80752900  1.0
  P  P8  1  0.53740700  0.16244900  0.08360800  1.0
  P  P9  1  0.16244900  0.53740700  0.58360800  1.0
  P  P10  1  0.53338300  0.85353900  0.91906900  1.0
  P  P11  1  0.85353900  0.53338300  0.41906900  1.0
  P  P12  1  0.84097800  0.98460300  0.67856200  1.0
  P  P13  1  0.98460300  0.84097800  0.17856200  1.0
  O  O14  1  0.97630000  0.87703100  0.66291300  1.0
  O  O15  1  0.87703100  0.97630000  0.16291300  1.0
  O  O16  1  0.74290800  0.01419900  0.53971800  1.0
  O  O17  1  0.01419900  0.74290800  0.03971800  1.0
  O  O18  1  0.16181200  0.91155200  0.22749700  1.0
  O  O19  1  0.91155200  0.16181200  0.72749700  1.0
  O  O20  1  0.08841300  0.17810000  0.33439900  1.0
  O  O21  1  0.17810000  0.08841300  0.83439900  1.0
  O  O22  1  0.31705900  0.02490500  0.44633000  1.0
  O  O23  1  0.02490500  0.31705900  0.94633000  1.0
  O  O24  1  0.35073000  0.18021400  0.15761200  1.0
  O  O25  1  0.18021400  0.35073000  0.65761200  1.0
  O  O26  1  0.57468000  0.26436100  0.92210600  1.0
  O  O27  1  0.26436100  0.57468000  0.42210600  1.0
  O  O28  1  0.68117100  0.51570100  0.49916200  1.0
  O  O29  1  0.51570100  0.68117100  0.99916200  1.0
  O  O30  1  0.90258200  0.42561000  0.29015900  1.0
  O  O31  1  0.42561000  0.90258200  0.79015900  1.0
  O  O32  1  0.90381700  0.72311200  0.34281400  1.0
  O  O33  1  0.72311200  0.90381700  0.84281400  1.0
  O  O34  1  0.96674500  0.52060400  0.56821600  1.0
  O  O35  1  0.52060400  0.96674500  0.06821600  1.0
  O  O36  1  0.19334100  0.64355400  0.71924000  1.0
  O  O37  1  0.64355400  0.19334100  0.21924000  1.0

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