K2Zr(BO3)2

Elasticity Data ELA

MP-ID: mp-8891 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

K2Zr(BO3)2

MP-ID

mp-8891

Elements

Sites

Density

3.2084

g/cm³

Volume

148.56

Å³

Cell a

6.7387

Cell b

6.7387

Cell c

6.7387

α Angle

46.80

β Angle

46.80

γ Angle

46.80

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
14.79	5.9884	32.4	(1,1,1)
19.78	4.4881	77.1	(1,0,0)
21.57	4.1191	30.5	(1,1,0)
27.66	3.2255	34.1	(2,1,1)
31.50	2.8398	50.0	(2,2,1)
31.50	2.8398	100.0	(2,1,2)
33.49	2.6761	70.9	(1,0,-1)
36.79	2.4432	5.2	(2,1,0)
39.19	2.2985	15.0	(1,1,-1)
40.18	2.2441	6.4	(2,0,0)
43.96	2.0595	18.3	(2,2,0)
43.96	2.0595	36.6	(2,0,2)
44.85	2.0210	1.8	(3,2,3)
45.44	1.9962	2.5	(3,3,3)
45.46	1.9953	7.4	(3,2,1)
45.46	1.9953	14.9	(3,1,2)
46.64	1.9476	22.6	(3,1,1)
52.48	1.7436	7.9	(2,0,-1)
52.48	1.7436	15.8	(2,-1,0)
53.26	1.7201	1.1	(3,3,1)
53.26	1.7201	2.3	(3,1,3)
53.27	1.7195	1.8	(2,1,-1)
53.27	1.7195	3.5	(2,-1,1)
54.80	1.6751	16.4	(4,3,3)

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Energy Properties

Formation Energy/atom

-2.98160

eV/atom

Energy/atom

-7.87769

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-7.5030

eV/atom

Volume/atom

13.51

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

3.407

Direct Gap

Yes

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0078

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000050

μB/Å³

Elastic Properties

K_VRH

64.928

GPa

G_VRH

34.028

GPa

Young's Modulus E

86.902

GPa

Poisson Ratio ν

0.277

Pugh Ratio K/G

1.908

Vickers Hardness Est.

4.394

GPa

Ductility

Brittle

Anisotropy

4.460

Lame λ

42.243

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.545

Element Family

Metalloid-Nonmetal

Solute Fraction

0.455

Interstitial Fraction

0.182

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

4.4600

Homogeneous Poisson ν

0.2770

Debye Temperature

618.9

Sound Velocity

3,627.2

m/s

Homogeneity

0.2770

Related Tasks

Related computation task IDs (6)

aaabnela aaadecig aaadjqgx aaaduowo aaaepilp aaafbgco

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-8891

Reference Citation

The crystal structure and related material properties of K2Zr(BO3)2 were obtained from the Materials Project database (MP-ID: mp-8891, 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_K2Zr(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.73869079
_cell_length_b   6.73869079
_cell_length_c   6.73869009
_cell_angle_alpha   46.79682004
_cell_angle_beta   46.79682004
_cell_angle_gamma   46.79681613
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2Zr(BO3)2
_chemical_formula_sum   'K2 Zr1 B2 O6'
_cell_volume   148.56069340
_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  0.78958300  0.78958300  0.78958300  1.0
  K  K1  1  0.21041700  0.21041700  0.21041700  1.0
  Zr  Zr2  1  0.00000000  0.00000000  0.00000000  1.0
  B  B3  1  0.59729900  0.59729900  0.59729900  1.0
  B  B4  1  0.40270100  0.40270100  0.40270100  1.0
  O  O5  1  0.29732700  0.74624000  0.74624000  1.0
  O  O6  1  0.25376000  0.25376000  0.70267300  1.0
  O  O7  1  0.25376000  0.70267300  0.25376000  1.0
  O  O8  1  0.70267300  0.25376000  0.25376000  1.0
  O  O9  1  0.74624000  0.74624000  0.29732700  1.0
  O  O10  1  0.74624000  0.29732700  0.74624000  1.0

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