K3In
Traditional Materials TRA Elasticity Data ELAMP-ID: mp-982664 · Space group: I4/mmm (#139)
Basic Information
Formula
K3In
MP-ID
mp-982664
Elements
2
Sites
4
Density
1.9555
g/cm³
Volume
197.10
ų
Cell a
7.1632
Å
Cell b
7.1632
Å
Cell c
7.1632
Å
α Angle
132.31
°
β Angle
132.31
°
γ Angle
69.73
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
No
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 |
|---|---|---|---|
| 15.07 | 5.8773 | 8.7 | (1,1,-1) |
| 17.07 | 5.1949 | 26.6 | (1,0,-1) |
| 21.70 | 4.0949 | 7.7 | (1,-1,0) |
| 26.53 | 3.3598 | 100.0 | (2,0,-1) |
| 27.48 | 3.2452 | 8.8 | (2,1,-2) |
| 30.42 | 2.9386 | 17.3 | (2,2,-2) |
| 30.88 | 2.8955 | 33.2 | (1,-1,1) |
| 34.53 | 2.5974 | 5.0 | (2,0,-2) |
| 35.49 | 2.5292 | 9.2 | (2,-1,-1) |
| 37.68 | 2.3875 | 4.0 | (3,1,-2) |
| 41.45 | 2.1783 | 3.1 | (3,2,-3) |
| 41.81 | 2.1605 | 6.0 | (3,0,-2) |
| 43.90 | 2.0625 | 23.6 | (3,1,-3) |
| 44.24 | 2.0475 | 11.5 | (2,-2,0) |
| 47.00 | 1.9335 | 2.1 | (3,-1,-1) |
| 47.75 | 1.9048 | 2.0 | (2,-1,-2) |
| 49.79 | 1.8313 | 1.8 | (2,-2,1) |
| 51.73 | 1.7673 | 14.0 | (3,3,-4) |
| 52.33 | 1.7484 | 27.0 | (3,-1,-2) |
| 52.58 | 1.7407 | 3.1 | (4,1,-3) |
| 52.87 | 1.7316 | 1.5 | (3,0,-3) |
| 54.63 | 1.6799 | 11.7 | (4,0,-2) |
| 56.73 | 1.6226 | 1.2 | (4,2,-4) |
| 57.11 | 1.6128 | 1.2 | (4,3,-4) |
Energy Properties
Formation Energy/atom
0.07748
eV/atom
Energy/atom
-1.46084
eV/atom
Energy above Hull
0.1349
eV/atom
Uncorrected Energy
-1.4608
eV/atom
Volume/atom
49.28
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
0.6509
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.003300
μB/ų
Elastic Properties
KVRH
6.456
GPa
GVRH
3.082
GPa
Young's Modulus E
7.977
GPa
Poisson Ratio ν
0.294
Pugh Ratio K/G
2.095
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
1.342
Lame λ
4.401
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
K · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.631
Family
Binary Alloy
Matrix Element
K · 0.750
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.3420
Homogeneous Poisson ν
0.2940
Debye Temperature
143.8
K
Sound Velocity
1,401.2
m/s
Homogeneity
0.2940
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-982664
Reference Citation
The crystal structure and related material properties of K3In were obtained from the Materials Project database (MP-ID: mp-982664, 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_K3In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16314961
_cell_length_b 7.16314961
_cell_length_c 7.16314961
_cell_angle_alpha 132.31459879
_cell_angle_beta 132.31459879
_cell_angle_gamma 69.73260386
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3In
_chemical_formula_sum 'K3 In1'
_cell_volume 197.10389677
_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 0.75000000 0.25000000 0.50000000 1.0
K K1 1 0.25000000 0.75000000 0.50000000 1.0
K K2 1 0.50000000 0.50000000 0.00000000 1.0
In In3 1 0.00000000 0.00000000 0.00000000 1.0
