KHCO2
弹性数据 ELAMP-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
oC
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 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) |
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
1.5435
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
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.400
Element Family
Metalloid-Nonmetal
Solute Fraction
0.600
Interstitial Fraction
0.200
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 v2026.04.13).
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_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
