K2CuP
Elasticity Data ELAMP-ID: mp-8446 · Space group: Cmcm (#63)
Basic Information
Formula
K2CuP
MP-ID
mp-8446
Elements
3
Sites
8
Density
2.7455
g/cm³
Volume
208.93
ų
Cell a
5.7044
Å
Cell b
6.1768
Å
Cell c
6.1768
Å
α Angle
106.27
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
Yes
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 |
|---|---|---|---|
| 14.94 | 5.9295 | 74.4 | (0,1,0) |
| 17.95 | 4.9417 | 37.8 | (0,1,-1) |
| 24.01 | 3.7058 | 1.8 | (0,1,1) |
| 28.73 | 3.1076 | 54.6 | (1,1,1) |
| 29.68 | 3.0105 | 100.0 | (0,2,-1) |
| 30.14 | 2.9648 | 15.0 | (0,2,0) |
| 31.36 | 2.8522 | 5.3 | (2,0,0) |
| 33.66 | 2.6624 | 41.3 | (1,2,-1) |
| 33.66 | 2.6624 | 41.3 | (1,1,-2) |
| 34.08 | 2.6307 | 5.1 | (1,2,0) |
| 34.08 | 2.6307 | 5.1 | (1,0,2) |
| 34.91 | 2.5703 | 68.4 | (2,1,0) |
| 36.36 | 2.4709 | 7.3 | (0,2,-2) |
| 36.37 | 2.4703 | 24.4 | (2,1,-1) |
| 37.53 | 2.3968 | 30.6 | (0,2,1) |
| 39.89 | 2.2603 | 39.5 | (2,1,1) |
| 40.84 | 2.2097 | 10.5 | (1,2,1) |
| 43.72 | 2.0705 | 1.3 | (2,2,-1) |
| 44.05 | 2.0558 | 2.5 | (0,3,-1) |
| 44.05 | 2.0558 | 2.5 | (0,1,-3) |
| 44.06 | 2.0555 | 16.8 | (2,2,0) |
| 44.06 | 2.0555 | 16.8 | (2,0,2) |
| 46.98 | 1.9340 | 1.4 | (1,3,-1) |
| 46.98 | 1.9340 | 1.4 | (1,1,-3) |
Energy Properties
Formation Energy/atom
-0.42659
eV/atom
Energy/atom
-8.39794
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-8.3979
eV/atom
Volume/atom
26.12
ų
c/a Ratio
1.0828
Electronic Properties
Metallic
Non-metal
Band Gap
1.145
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
21.887
GPa
GVRH
10.978
GPa
Young's Modulus E
28.216
GPa
Poisson Ratio ν
0.285
Pugh Ratio K/G
1.994
Vickers Hardness Est.
0.624
GPa
Ductility
Brittle
Anisotropy
2.197
Lame λ
14.568
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
K · 0.500
Element Family
Alkali-AlkEarth
Solute Fraction
0.500
Interstitial Fraction
0.250
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
2.1970
Homogeneous Poisson ν
0.2850
Debye Temperature
273.4
K
Sound Velocity
2,229.4
m/s
Homogeneity
0.2850
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-8446
Reference Citation
The crystal structure and related material properties of K2CuP were obtained from the Materials Project database (MP-ID: mp-8446, 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_K2CuP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70443117
_cell_length_b 6.17682536
_cell_length_c 6.17682438
_cell_angle_alpha 106.26798592
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2CuP
_chemical_formula_sum 'K4 Cu2 P2'
_cell_volume 208.92814413
_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 0.75000000 0.31232211 0.97548687 1.0
K K1 1 0.75000000 0.97548687 0.31232211 1.0
K K2 1 0.25000000 0.68767789 0.02451313 1.0
K K3 1 0.25000000 0.02451313 0.68767789 1.0
Cu Cu4 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu5 1 -0.00000000 0.50000000 0.50000000 1.0
P P6 1 0.75000000 0.73106015 0.73106015 1.0
P P7 1 0.25000000 0.26893985 0.26893985 1.0
