K3BAs2

Elasticity Data ELA

MP-ID: mp-9665 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

K3BAs2

MP-ID

mp-9665

Elements

Sites

Density

2.3954

g/cm³

Volume

385.37

Å³

Cell a

6.7191

Cell b

6.7191

Cell c

9.1542

α Angle

74.94

β Angle

74.94

γ Angle

86.14

Space Group

C2/c

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

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
13.65	6.4883	7.2	(1,0,0)
14.92	5.9388	2.8	(1,0,1)
19.13	4.6384	75.9	(1,0,-1)
19.34	4.5884	34.4	(1,-1,0)
19.35	4.5874	4.7	(1,1,0)
21.82	4.0731	1.9	(1,0,2)
22.83	3.8950	1.4	(1,1,2)
26.83	3.3231	33.3	(2,0,1)
27.49	3.2441	7.6	(2,0,0)
27.72	3.2187	27.4	(1,0,-2)
28.53	3.1289	39.4	(1,-1,2)
28.97	3.0822	100.0	(2,1,1)
30.10	2.9694	83.4	(2,0,2)
30.81	2.9019	26.8	(2,-1,0)
30.82	2.9014	10.7	(2,1,0)
30.85	2.8981	4.6	(2,1,2)
30.91	2.8925	85.0	(1,0,3)
31.42	2.8473	2.6	(2,-1,1)
31.87	2.8082	1.4	(2,0,-1)
33.34	2.6878	53.5	(1,1,-2)
33.71	2.6587	82.7	(2,-1,-1)
35.88	2.5028	5.9	(2,1,-1)
35.94	2.4986	1.6	(2,1,3)
36.34	2.4724	7.1	(2,0,3)

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Energy Properties

Formation Energy/atom

-0.32894

eV/atom

Energy/atom

-3.56456

eV/atom

Energy above Hull

0.0111

eV/atom

Uncorrected Energy

-3.5646

eV/atom

Volume/atom

32.11

Å³

c/a Ratio

1.3624

Electronic Properties

Metallic

Non-metal

Band Gap

1.313

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

16.559

GPa

G_VRH

7.368

GPa

Young's Modulus E

19.249

GPa

Poisson Ratio ν

0.306

Pugh Ratio K/G

2.247

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

2.442

Lame λ

11.647

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

0.167

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

2.4420

Homogeneous Poisson ν

0.3060

Debye Temperature

541.9

Sound Velocity

1,960.6

m/s

Homogeneity

0.3060

Related Tasks

Related computation task IDs (5)

aaabolbj aaaenoer aaaezpzg aaaezqlh aaafspap

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9665

Reference Citation

The crystal structure and related material properties of K3BAs2 were obtained from the Materials Project database (MP-ID: mp-9665, 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_K3BAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.71906124
_cell_length_b   6.71906124
_cell_length_c   9.15415892
_cell_angle_alpha   74.93929986
_cell_angle_beta   74.93929986
_cell_angle_gamma   86.14102899
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K3BAs2
_chemical_formula_sum   'K6 B2 As4'
_cell_volume   385.36840257
_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  0.25130300  0.14487100  0.02017300  1.0
  K  K1  1  0.14487100  0.25130300  0.52017300  1.0
  K  K2  1  0.64338500  0.35661500  0.25000000  1.0
  K  K3  1  0.35661500  0.64338500  0.75000000  1.0
  K  K4  1  0.85512900  0.74869700  0.47982700  1.0
  K  K5  1  0.74869700  0.85512900  0.97982700  1.0
  B  B6  1  0.71589600  0.28410400  0.75000000  1.0
  B  B7  1  0.28410400  0.71589600  0.25000000  1.0
  As  As8  1  0.58561300  0.14277500  0.64651000  1.0
  As  As9  1  0.85722500  0.41438700  0.85349000  1.0
  As  As10  1  0.14277500  0.58561300  0.14651000  1.0
  As  As11  1  0.41438700  0.85722500  0.35349000  1.0

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