K4BeP2
Elasticity Data ELAMP-ID: mp-9872 · Space group: R-3m (#166)
Basic Information
Formula
K4BeP2
MP-ID
mp-9872
Elements
3
Sites
7
Density
1.6724
g/cm³
Volume
225.74
ų
Cell a
8.9814
Å
Cell b
8.9814
Å
Cell c
8.9814
Å
α Angle
36.17
°
β Angle
36.17
°
γ Angle
36.17
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hR
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 |
|---|---|---|---|
| 10.55 | 8.3847 | 2.0 | (1,1,1) |
| 18.71 | 4.7420 | 5.3 | (0,1,0) |
| 18.71 | 4.7420 | 2.7 | (1,0,0) |
| 19.69 | 4.5078 | 7.4 | (1,1,0) |
| 21.19 | 4.1924 | 11.1 | (2,2,2) |
| 23.23 | 3.8298 | 23.4 | (2,1,1) |
| 25.57 | 3.4836 | 50.0 | (2,2,1) |
| 31.02 | 2.8828 | 35.0 | (2,2,3) |
| 31.02 | 2.8828 | 69.9 | (3,2,2) |
| 32.11 | 2.7878 | 100.0 | (1,-1,0) |
| 32.11 | 2.7878 | 50.0 | (1,0,-1) |
| 38.79 | 2.3214 | 4.0 | (2,1,3) |
| 38.79 | 2.3214 | 6.0 | (3,1,2) |
| 38.79 | 2.3214 | 2.0 | (3,2,1) |
| 40.00 | 2.2539 | 1.7 | (2,0,2) |
| 40.00 | 2.2539 | 3.3 | (2,2,0) |
| 40.43 | 2.2309 | 14.1 | (4,3,3) |
| 41.49 | 2.1766 | 8.0 | (1,3,1) |
| 41.49 | 2.1766 | 4.0 | (3,1,1) |
| 43.16 | 2.0962 | 3.6 | (4,4,4) |
| 43.80 | 2.0667 | 4.0 | (4,3,4) |
| 43.80 | 2.0667 | 2.0 | (4,4,3) |
| 45.25 | 2.0040 | 21.8 | (3,1,3) |
| 45.25 | 2.0040 | 10.9 | (3,3,1) |
Energy Properties
Formation Energy/atom
-0.36004
eV/atom
Energy/atom
-3.08801
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-7.1370
eV/atom
Volume/atom
32.25
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Non-metal
Band Gap
1.135
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
18.358
GPa
GVRH
8.524
GPa
Young's Modulus E
22.145
GPa
Poisson Ratio ν
0.299
Pugh Ratio K/G
2.154
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
1.388
Lame λ
12.675
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
K · 0.571
Element Family
Alkali-AlkEarth
Solute Fraction
0.429
Interstitial Fraction
0.286
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.3880
Homogeneous Poisson ν
0.2990
Debye Temperature
347.6
K
Sound Velocity
2,521.4
m/s
Homogeneity
0.2990
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-9872
Reference Citation
The crystal structure and related material properties of K4BeP2 were obtained from the Materials Project database (MP-ID: mp-9872, 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_K4BeP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.98142148
_cell_length_b 8.98142203
_cell_length_c 8.98142280
_cell_angle_alpha 36.16612141
_cell_angle_beta 36.16611371
_cell_angle_gamma 36.16612345
_symmetry_Int_Tables_number 1
_chemical_formula_structural K4BeP2
_chemical_formula_sum 'K4 Be1 P2'
_cell_volume 225.73558016
_cell_formula_units_Z 1
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 0.62310468 0.62310468 0.62310468 1.0
K K1 1 0.37689532 0.37689532 0.37689532 1.0
K K2 1 0.79136389 0.79136389 0.79136389 1.0
K K3 1 0.20863611 0.20863611 0.20863611 1.0
Be Be4 1 -0.00000000 0.00000000 0.00000000 1.0
P P5 1 0.92103626 0.92103626 0.92103626 1.0
P P6 1 0.07896374 0.07896374 0.07896374 1.0
