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KHCO3

Elasticity Data ELA

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

Basic Information

Formula
KHCO3
MP-ID
mp-634431
Elements
4
Sites
24
Density
2.2284
g/cm³
Volume
298.41
ų
Cell a
5.6065
Å
Cell b
3.6524
Å
Cell c
15.0457
Å
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
Monoclinic P
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
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)
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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
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
4.981
eV
Direct Gap
Yes
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0465
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000160
μB/ų

Elastic Properties

KVRH
23.521
GPa
GVRH
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 AU
1.5600
Homogeneous Poisson ν
0.2880
Debye Temperature
663.2
K
Sound Velocity
2,545.7
m/s
Homogeneity
0.2880

Related Tasks

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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
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
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