K3BP2

Elasticity Data ELA

MP-ID: mp-9664 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

K3BP2

MP-ID

mp-9664

Elements

Sites

Density

1.8098

g/cm³

Volume

348.76

Å³

Cell a

6.4634

Cell b

6.4634

Cell c

8.9518

α Angle

74.96

β Angle

74.96

γ Angle

86.69

Space Group

C2/c

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
14.19	6.2416	7.1	(1,0,0)
15.41	5.7497	3.8	(1,0,1)
19.79	4.4861	6.0	(1,0,-1)
20.01	4.4366	3.1	(1,-1,0)
20.22	4.3908	5.6	(1,1,0)
21.25	4.1811	1.4	(0,0,2)
22.39	3.9706	12.8	(1,0,2)
22.69	3.9192	10.2	(1,-1,1)
23.57	3.7745	36.5	(1,1,2)
27.86	3.2020	55.9	(2,0,1)
28.55	3.1264	56.9	(1,0,-2)
28.60	3.1208	53.2	(2,0,0)
29.35	3.0428	98.5	(1,-1,2)
30.25	2.9546	93.9	(2,1,1)
31.11	2.8748	77.0	(2,0,2)
31.66	2.8260	86.3	(1,0,3)
31.93	2.8030	46.8	(2,-1,0)
32.06	2.7919	7.2	(2,1,2)
32.20	2.7798	44.2	(2,1,0)
32.51	2.7539	11.3	(2,-1,1)
34.50	2.5998	78.5	(1,1,-2)
34.90	2.5709	100.0	(2,-1,-1)
36.50	2.4615	3.1	(2,-1,2)
37.14	2.4209	2.8	(2,1,3)

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Energy Properties

Formation Energy/atom

-0.53976

eV/atom

Energy/atom

-7.77397

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-7.7740

eV/atom

Volume/atom

29.06

Å³

c/a Ratio

1.3850

Electronic Properties

Metallic

Non-metal

Band Gap

1.666

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

18.515

GPa

G_VRH

8.013

GPa

Young's Modulus E

21.008

GPa

Poisson Ratio ν

0.311

Pugh Ratio K/G

2.311

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

2.556

Lame λ

13.173

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

0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

2.5560

Homogeneous Poisson ν

0.3110

Debye Temperature

313.8

Sound Velocity

2,353.6

m/s

Homogeneity

0.3110

Related Tasks

Related computation task IDs (6)

aaadjomg aaadnfyu aaaeloxc aaaennpm aaaeznan aaafsdqp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9664

Reference Citation

The crystal structure and related material properties of K3BP2 were obtained from the Materials Project database (MP-ID: mp-9664, 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_K3BP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.46343017
_cell_length_b   6.46343029
_cell_length_c   8.95177689
_cell_angle_alpha   74.95764901
_cell_angle_beta   74.95764664
_cell_angle_gamma   86.69355492
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K3BP2
_chemical_formula_sum   'K6 B2 P4'
_cell_volume   348.76046425
_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  0.65050411  0.34949589  0.25000000  1.0
  K  K1  1  0.34949589  0.65050411  0.75000000  1.0
  K  K2  1  0.25264679  0.15271869  0.01823534  1.0
  K  K3  1  0.84728131  0.74735321  0.48176466  1.0
  K  K4  1  0.74735321  0.84728131  0.98176466  1.0
  K  K5  1  0.15271869  0.25264679  0.51823534  1.0
  B  B6  1  0.28260354  0.71739646  0.25000000  1.0
  B  B7  1  0.71739646  0.28260354  0.75000000  1.0
  P  P8  1  0.40768834  0.85190382  0.35209720  1.0
  P  P9  1  0.14809618  0.59231166  0.14790280  1.0
  P  P10  1  0.85190382  0.40768834  0.85209720  1.0
  P  P11  1  0.59231166  0.14809618  0.64790280  1.0

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