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KHCO2

Elasticity Data ELA

MP-ID: mp-643989 · Space group: Cmcm (#63)

Basic Information

Formula
KHCO2
MP-ID
mp-643989
Elements
4
Sites
10
Density
1.9217
g/cm³
Volume
145.37
ų
Cell a
4.5689
Å
Cell b
4.5689
Å
Cell c
7.0518
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
99.05
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic C
Stability
No
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
19.68 4.5119 34.7 (1,0,0)
23.41 3.8006 25.2 (1,0,1)
25.63 3.4756 7.0 (1,-1,0)
28.63 3.1175 26.9 (1,-1,1)
30.13 2.9656 7.8 (1,1,0)
32.22 2.7782 100.0 (1,0,2)
36.29 2.4752 40.0 (1,-1,2)
39.71 2.2696 24.2 (1,1,2)
39.96 2.2560 31.3 (2,0,0)
41.86 2.1582 21.4 (2,-1,0)
42.05 2.1487 1.0 (2,0,1)
43.41 2.0847 3.4 (1,0,3)
46.65 1.9471 5.0 (1,-1,3)
47.83 1.9016 8.6 (2,1,0)
47.87 1.9003 4.1 (2,0,2)
49.52 1.8408 6.2 (2,-1,2)
49.65 1.8361 3.4 (2,1,1)
51.86 1.7630 11.9 (0,0,4)
52.67 1.7378 1.7 (2,-2,0)
54.37 1.6873 2.1 (2,-2,1)
54.85 1.6737 8.6 (2,1,2)
56.00 1.6421 4.4 (1,0,4)
58.72 1.5723 1.3 (1,-1,4)
59.28 1.5588 5.5 (2,-2,2)
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Energy Properties

Formation Energy/atom
-1.56392
eV/atom
Energy/atom
-6.29461
eV/atom
Energy above Hull
0.0875
eV/atom
Uncorrected Energy
-6.0198
eV/atom
Volume/atom
14.54
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
4.333
eV
Direct Gap
Yes
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
18.439
GPa
GVRH
10.788
GPa
Young's Modulus E
27.082
GPa
Poisson Ratio ν
0.255
Pugh Ratio K/G
1.709
Vickers Hardness Est.
1.295
GPa
Ductility
Ductile
Anisotropy
0.608
Lame λ
11.247
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.400
Element Family
Metalloid-Nonmetal
Solute Fraction
0.600
Interstitial Fraction
0.200

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.6080
Homogeneous Poisson ν
0.2550
Debye Temperature
614.1
K
Sound Velocity
2,632.0
m/s
Homogeneity
0.2550

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-643989
Reference Citation

The crystal structure and related material properties of KHCO2 were obtained from the Materials Project database (MP-ID: mp-643989, database version v2026.09.28).

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_KHCO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.56885574
_cell_length_b   4.56885574
_cell_length_c   7.05183000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   99.05399808
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KHCO2
_chemical_formula_sum   'K2 H2 C2 O4'
_cell_volume   145.36894138
_cell_formula_units_Z   2
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  0.00000000  0.00000000  0.50000000  1.0
  K  K1  1  0.00000000  0.00000000  0.00000000  1.0
  H  H2  1  0.44160200  0.55839800  0.25000000  1.0
  H  H3  1  0.55839800  0.44160200  0.75000000  1.0
  C  C4  1  0.60183600  0.39816400  0.25000000  1.0
  C  C5  1  0.39816400  0.60183600  0.75000000  1.0
  O  O6  1  0.49474000  0.12337600  0.25000000  1.0
  O  O7  1  0.12337600  0.49474000  0.75000000  1.0
  O  O8  1  0.50526000  0.87662400  0.75000000  1.0
  O  O9  1  0.87662400  0.50526000  0.25000000  1.0
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