KHCO3

Elasticity Data ELA

MP-ID: mp-634431 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

KHCO3

MP-ID

mp-634431

Elements

Sites

Density

2.2284

g/cm³

Volume

298.41

Å³

Cell a

5.6065

Cell b

3.6524

Cell c

15.0457

α Angle

75.60

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/c

Point Group

2/m

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
12.15	7.2864	23.1	(0,0,2)
16.94	5.2326	4.0	(1,0,1)
24.24	3.6713	26.6	(1,0,3)
24.43	3.6432	62.4	(0,0,4)
25.17	3.5376	1.8	(0,1,0)
29.18	3.0603	22.1	(1,1,1)
29.80	2.9981	2.0	(1,1,2)
30.53	2.9280	3.3	(0,1,4)
30.72	2.9106	100.0	(0,1,-2)
31.65	2.8268	79.3	(1,1,3)
31.77	2.8163	82.4	(1,1,-1)
31.93	2.8033	23.0	(2,0,0)
32.53	2.7528	7.1	(2,0,1)
34.27	2.6163	56.2	(2,0,2)
34.69	2.5860	9.9	(1,0,5)
34.73	2.5832	1.6	(1,1,-2)
37.01	2.4288	2.6	(0,0,6)
37.03	2.4280	1.6	(2,0,3)
38.52	2.3373	38.3	(1,1,-3)
39.43	2.2850	51.3	(0,1,6)
40.57	2.2238	1.2	(2,1,1)
40.61	2.2217	5.4	(2,0,4)
41.03	2.1996	2.8	(2,1,2)
41.08	2.1971	39.5	(2,1,0)

Get direct link

Energy Properties

Formation Energy/atom

-1.88158

eV/atom

Energy/atom

-6.64848

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-7.8397

eV/atom

Volume/atom

12.43

Å³

c/a Ratio

2.6836

Electronic Properties

Metallic

Non-metal

Band Gap

4.981

Direct Gap

Yes

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0465

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000160

μB/Å³

Elastic Properties

K_VRH

23.521

GPa

G_VRH

11.610

GPa

Young's Modulus E

29.909

GPa

Poisson Ratio ν

0.288

Pugh Ratio K/G

2.026

Vickers Hardness Est.

0.675

GPa

Ductility

Brittle

Anisotropy

1.560

Lame λ

15.781

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.167

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.5600

Homogeneous Poisson ν

0.2880

Debye Temperature

663.2

Sound Velocity

2,545.7

m/s

Homogeneity

0.2880

Related Tasks

Related computation task IDs (5)

aaabqrxy aaadswiv aaaetzzq aaafyiir aaagjruc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-634431

Reference Citation

The crystal structure and related material properties of KHCO3 were obtained from the Materials Project database (MP-ID: mp-634431, 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_KHCO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.60651043
_cell_length_b   3.65240247
_cell_length_c   15.04573194
_cell_angle_alpha   75.59534779
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHCO3
_chemical_formula_sum   'K4 H4 C4 O12'
_cell_volume   298.40935953
_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  0.52527520  0.96076482  0.66585803  1.0
  K  K1  1  0.02527520  0.03923518  0.83414197  1.0
  K  K2  1  0.47472480  0.03923518  0.33414197  1.0
  K  K3  1  0.97472480  0.96076482  0.16585803  1.0
  H  H4  1  0.19136344  0.51553772  0.51450069  1.0
  H  H5  1  0.69136344  0.48446228  0.98549931  1.0
  H  H6  1  0.80863656  0.48446228  0.48549931  1.0
  H  H7  1  0.30863656  0.51553772  0.01450069  1.0
  C  C8  1  0.01574467  0.61458571  0.61906972  1.0
  C  C9  1  0.51574467  0.38541429  0.88093028  1.0
  C  C10  1  0.98425533  0.38541429  0.38093028  1.0
  C  C11  1  0.48425533  0.61458571  0.11906972  1.0
  O  O12  1  0.03246343  0.70878536  0.69364452  1.0
  O  O13  1  0.53246343  0.29121464  0.80635548  1.0
  O  O14  1  0.96753657  0.29121464  0.30635548  1.0
  O  O15  1  0.46753657  0.70878536  0.19364452  1.0
  O  O16  1  0.82092186  0.55832103  0.58095098  1.0
  O  O17  1  0.32092186  0.44167897  0.91904902  1.0
  O  O18  1  0.17907814  0.44167897  0.41904902  1.0
  O  O19  1  0.67907814  0.55832103  0.08095098  1.0
  O  O20  1  0.22309836  0.56961398  0.57689214  1.0
  O  O21  1  0.72309836  0.43038602  0.92310786  1.0
  O  O22  1  0.77690164  0.43038602  0.42310786  1.0
  O  O23  1  0.27690164  0.56961398  0.07689214  1.0

Get direct link