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K3B17

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-684709 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula
K3B17
MP-ID
mp-684709
Elements
2
Sites
40
Density
2.1995
g/cm³
Volume
454.61
ų
Cell a
13.3080
Å
Cell b
13.3080
Å
Cell c
13.3080
Å
α Angle
153.93
°
β Angle
153.93
°
γ Angle
37.21
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
14.04 6.3063 1.7 (2,2,-2)
15.17 5.8405 1.2 (1,0,0)
18.16 4.8860 2.1 (2,1,-1)
20.93 4.2453 7.6 (0,0,1)
21.13 4.2042 1.0 (3,3,-3)
29.76 3.0018 40.6 (1,-1,1)
29.91 2.9872 100.0 (3,3,-2)
36.79 2.4430 64.6 (4,2,-2)
42.59 2.1226 22.5 (0,0,2)
43.03 2.1021 12.0 (6,6,-6)
47.92 1.8985 19.2 (1,-1,2)
48.02 1.8948 15.4 (3,3,-1)
48.31 1.8838 16.1 (6,6,-5)
52.92 1.7303 6.6 (4,2,-1)
53.19 1.7219 2.9 (7,5,-5)
61.81 1.5009 1.8 (2,-2,2)
62.15 1.4936 1.1 (6,6,-4)
62.15 1.4936 3.2 (6,6,-8)
66.10 1.4135 14.3 (5,1,-1)
66.34 1.4090 29.0 (7,5,-4)
70.10 1.3425 9.8 (1,-1,3)
70.17 1.3412 11.2 (3,3,0)
70.80 1.3308 8.5 (9,9,-8)
74.14 1.2789 5.7 (4,2,0)
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Energy Properties

Formation Energy/atom
0.03862
eV/atom
Energy/atom
-7.10852
eV/atom
Energy above Hull
0.1183
eV/atom
Uncorrected Energy
-5.7519
eV/atom
Volume/atom
11.37
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.1403
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000310
μB/ų

Elastic Properties

KVRH
97.130
GPa
GVRH
68.913
GPa
Young's Modulus E
167.197
GPa
Poisson Ratio ν
0.213
Pugh Ratio K/G
1.409
Vickers Hardness Est.
12.924
GPa
Ductility
Ductile
Anisotropy
0.474
Lame λ
51.188
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
B · 0.850
Element Family
N/A
Solute Fraction
0.150
Interstitial Fraction
0.850

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.548
Family
Binary Alloy
Matrix Element
B · 0.850

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.4740
Homogeneous Poisson ν
0.2130
Debye Temperature
965.8
K
Sound Velocity
6,188.3
m/s
Homogeneity
0.2130

Related Tasks

Related computation task IDs (2)
aaacbxra aaaczexp

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-684709
Reference Citation

The crystal structure and related material properties of K3B17 were obtained from the Materials Project database (MP-ID: mp-684709, 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

BibTeX 
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# generated using pymatgen
data_K3B17
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.30794988
_cell_length_b   13.30794988
_cell_length_c   13.30794988
_cell_angle_alpha   153.92748815
_cell_angle_beta   153.92748815
_cell_angle_gamma   37.20500754
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K3B17
_chemical_formula_sum   'K6 B34'
_cell_volume   454.61383605
_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  0.50000000  0.00000000  0.50000000  1.0
  K  K1  1  0.33255000  0.83255000  0.50000000  1.0
  K  K2  1  0.66745000  0.16745000  0.50000000  1.0
  K  K3  1  0.83255000  0.33255000  0.50000000  1.0
  K  K4  1  0.00000000  0.50000000  0.50000000  1.0
  K  K5  1  0.16745000  0.66745000  0.50000000  1.0
  B  B6  1  0.59809000  0.90261300  0.00000000  1.0
  B  B7  1  0.40191000  0.09738700  0.00000000  1.0
  B  B8  1  0.56324300  0.26481300  0.00000000  1.0
  B  B9  1  0.73518700  0.43675700  0.00000000  1.0
  B  B10  1  0.29592900  0.29592900  0.00000000  1.0
  B  B11  1  0.36504900  0.36504900  0.00000000  1.0
  B  B12  1  0.46530300  0.46530300  0.00000000  1.0
  B  B13  1  0.53469700  0.53469700  0.00000000  1.0
  B  B14  1  0.40191000  0.40191000  0.30452300  1.0
  B  B15  1  0.56324300  0.56324300  0.29842900  1.0
  B  B16  1  0.59809000  0.59809000  0.69547700  1.0
  B  B17  1  0.63495100  0.63495100  0.00000000  1.0
  B  B18  1  0.70407100  0.70407100  0.00000000  1.0
  B  B19  1  0.73518700  0.73518700  0.29842900  1.0
  B  B20  1  0.09738700  0.40191000  0.00000000  1.0
  B  B21  1  0.26481300  0.56324300  0.00000000  1.0
  B  B22  1  0.43675700  0.73518700  0.00000000  1.0
  B  B23  1  0.90261300  0.59809000  0.00000000  1.0
  B  B24  1  0.07158100  0.76885400  0.00000000  1.0
  B  B25  1  0.23114600  0.92841900  0.00000000  1.0
  B  B26  1  0.79205000  0.79205000  0.00000000  1.0
  B  B27  1  0.96580500  0.96580500  0.00000000  1.0
  B  B28  1  0.03419500  0.03419500  0.00000000  1.0
  B  B29  1  0.90261300  0.90261300  0.30452300  1.0
  B  B30  1  0.07158100  0.07158100  0.30272700  1.0
  B  B31  1  0.23114600  0.23114600  0.30272700  1.0
  B  B32  1  0.09738700  0.09738700  0.69547700  1.0
  B  B33  1  0.26481300  0.26481300  0.70157100  1.0
  B  B34  1  0.43675700  0.43675700  0.70157100  1.0
  B  B35  1  0.20795000  0.20795000  0.00000000  1.0
  B  B36  1  0.76885400  0.07158100  0.00000000  1.0
  B  B37  1  0.92841900  0.23114600  0.00000000  1.0
  B  B38  1  0.76885400  0.76885400  0.69727300  1.0
  B  B39  1  0.92841900  0.92841900  0.69727300  1.0
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