KCuO

Elasticity Data ELA

MP-ID: mp-7911 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

KCuO

MP-ID

mp-7911

Elements

Sites

Density

3.3598

g/cm³

Volume

234.56

Å³

Cell a

5.4848

Cell b

7.0912

Cell c

7.0912

α Angle

81.40

β Angle

67.25

γ Angle

67.25

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
13.54	6.5395	4.6	(0,1,0)
18.81	4.7175	82.6	(1,0,0)
19.19	4.6241	1.0	(0,1,1)
27.27	3.2698	11.2	(0,0,2)
27.27	3.2698	11.2	(0,2,0)
30.57	2.9246	7.7	(0,2,1)
30.57	2.9246	2.6	(0,2,-1)
32.65	2.7424	57.2	(2,1,1)
33.34	2.6874	100.0	(1,-1,-1)
35.50	2.5290	1.2	(2,1,0)
38.95	2.3121	3.8	(0,2,2)
41.42	2.1798	16.9	(0,0,3)
41.42	2.1798	16.9	(0,3,0)
43.05	2.1012	2.7	(2,1,-1)
43.05	2.1012	8.1	(2,-1,1)
43.59	2.0761	2.9	(1,-1,-2)
43.59	2.0761	8.8	(1,-2,-1)
45.33	2.0005	6.3	(2,2,-1)
50.31	1.8137	4.4	(0,2,3)
50.31	1.8137	4.4	(0,3,2)
50.91	1.7936	5.6	(3,1,1)
51.71	1.7677	1.8	(2,-1,-1)
51.71	1.7677	1.8	(2,-1,3)
52.19	1.7527	8.7	(1,0,-3)

Get direct link

Energy Properties

Formation Energy/atom

-1.21781

eV/atom

Energy/atom

-4.61065

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-8.7136

eV/atom

Volume/atom

19.55

Å³

c/a Ratio

1.2929

Electronic Properties

Metallic

Non-metal

Band Gap

1.243

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

33.195

GPa

G_VRH

14.741

GPa

Young's Modulus E

38.521

GPa

Poisson Ratio ν

0.307

Pugh Ratio K/G

2.252

Vickers Hardness Est.

0.734

GPa

Ductility

Brittle

Anisotropy

0.717

Lame λ

23.368

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

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.7170

Homogeneous Poisson ν

0.3070

Debye Temperature

318.6

Sound Velocity

2,341.6

m/s

Homogeneity

0.3070

Related Tasks

Related computation task IDs (6)

aaaclobi aaadmzut aaadsvph aaaelrex aaaensxl aaafcpip

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-7911

Reference Citation

The crystal structure and related material properties of KCuO were obtained from the Materials Project database (MP-ID: mp-7911, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_KCuO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.48476629
_cell_length_b   7.09123510
_cell_length_c   7.09123604
_cell_angle_alpha   81.39863469
_cell_angle_beta   67.24891856
_cell_angle_gamma   67.24891062
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCuO
_chemical_formula_sum   'K4 Cu4 O4'
_cell_volume   234.55581458
_cell_formula_units_Z   4
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  0.25001586  0.18968501  0.81031499  1.0
  K  K1  1  0.25001586  0.81031499  0.18968501  1.0
  K  K2  1  0.93966715  0.81031499  0.81031499  1.0
  K  K3  1  0.56029813  0.18968501  0.18968501  1.0
  Cu  Cu4  1  0.88950849  0.50000000  0.22098302  1.0
  Cu  Cu5  1  0.61049151  0.77901698  0.50000000  1.0
  Cu  Cu6  1  0.61049151  0.50000000  0.77901698  1.0
  Cu  Cu7  1  0.88950849  0.22098302  0.50000000  1.0
  O  O8  1  0.47109036  0.77886907  0.77886907  1.0
  O  O9  1  0.75004157  0.22113093  0.77886907  1.0
  O  O10  1  0.75004157  0.77886907  0.22113093  1.0
  O  O11  1  0.02882750  0.22113093  0.22113093  1.0

Get direct link