K2Ca(CO3)2

Elasticity Data ELA

MP-ID: mp-6494 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

K2Ca(CO3)2

MP-ID

mp-6494

Elements

Sites

Density

2.6338

g/cm³

Volume

150.24

Å³

Cell a

6.7317

Cell b

6.7317

Cell c

6.7317

α Angle

47.21

β Angle

47.21

γ Angle

47.21

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
19.65	4.5178	4.0	(1,0,0)
21.46	4.1398	2.9	(1,1,0)
27.61	3.2313	5.7	(2,1,1)
29.94	2.9845	9.6	(2,2,2)
31.48	2.8416	100.0	(2,2,1)
33.24	2.6955	44.1	(1,0,-1)
38.91	2.3148	3.3	(1,1,-1)
39.91	2.2589	6.4	(0,0,2)
39.91	2.2589	12.7	(2,0,0)
43.73	2.0699	31.9	(2,2,0)
44.91	2.0184	1.0	(3,3,2)
45.34	2.0004	4.4	(3,2,1)
45.59	1.9896	2.3	(3,3,3)
46.43	1.9556	6.0	(1,1,3)
46.43	1.9556	12.0	(3,1,1)
52.08	1.7561	10.8	(2,0,-1)
54.92	1.6719	15.2	(4,3,3)
56.01	1.6417	3.1	(3,1,0)
57.00	1.6156	1.1	(2,2,4)
57.00	1.6156	2.1	(4,2,2)
57.58	1.6008	11.0	(4,3,2)
58.29	1.5829	10.6	(3,2,0)
59.39	1.5563	5.2	(2,-1,-1)
61.58	1.5059	2.6	(3,0,0)

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Energy Properties

Formation Energy/atom

-2.38966

eV/atom

Energy/atom

-7.15494

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-8.9620

eV/atom

Volume/atom

13.66

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

4.353

Direct Gap

Yes

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

46.261

GPa

G_VRH

21.788

GPa

Young's Modulus E

56.495

GPa

Poisson Ratio ν

0.296

Pugh Ratio K/G

2.123

Vickers Hardness Est.

2.027

GPa

Ductility

Brittle

Anisotropy

1.960

Lame λ

31.736

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

1.9600

Homogeneous Poisson ν

0.2960

Debye Temperature

619.4

Sound Velocity

3,211.2

m/s

Homogeneity

0.2960

Related Tasks

Related computation task IDs (6)

aaadjqwi aaadmqjz aaadrbzi aaaenmhi aaafdely aaagjeos

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-6494

Reference Citation

The crystal structure and related material properties of K2Ca(CO3)2 were obtained from the Materials Project database (MP-ID: mp-6494, 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_K2Ca(CO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.73169622
_cell_length_b   6.73169622
_cell_length_c   6.73169630
_cell_angle_alpha   47.20949245
_cell_angle_beta   47.20949245
_cell_angle_gamma   47.20949120
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2Ca(CO3)2
_chemical_formula_sum   'K2 Ca1 C2 O6'
_cell_volume   150.23687544
_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  0.20918015  0.20918015  0.20918015  1.0
  K  K1  1  0.79081985  0.79081985  0.79081985  1.0
  Ca  Ca2  1  -0.00000000  0.00000000  -0.00000000  1.0
  C  C3  1  0.58737900  0.58737900  0.58737900  1.0
  C  C4  1  0.41262100  0.41262100  0.41262100  1.0
  O  O5  1  0.27462029  0.68987006  0.27462029  1.0
  O  O6  1  0.27462029  0.27462029  0.68987006  1.0
  O  O7  1  0.68987006  0.27462029  0.27462029  1.0
  O  O8  1  0.31012994  0.72537971  0.72537971  1.0
  O  O9  1  0.72537971  0.72537971  0.31012994  1.0
  O  O10  1  0.72537971  0.31012994  0.72537971  1.0

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