K3Sr
Traditional Materials TRAMP-ID: mp-976223 · Space group: P6_3/mmc (#194)
Basic Information
Formula
K3Sr
MP-ID
mp-976223
Elements
2
Sites
8
Density
1.2343
g/cm³
Volume
551.35
ų
Cell a
9.2069
Å
Cell b
9.2069
Å
Cell c
7.5106
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 11.10 | 7.9734 | 8.2 | (1,0,-1,0) |
| 16.21 | 5.4671 | 18.6 | (1,0,-1,1) |
| 19.28 | 4.6034 | 8.7 | (2,-1,-1,0) |
| 22.30 | 3.9867 | 34.4 | (2,0,-2,0) |
| 23.69 | 3.7553 | 39.4 | (0,0,0,2) |
| 25.29 | 3.5214 | 50.0 | (2,-2,0,1) |
| 25.29 | 3.5214 | 100.0 | (2,0,-2,1) |
| 26.23 | 3.3974 | 2.4 | (1,0,-1,2) |
| 29.64 | 3.0137 | 1.3 | (3,-1,-2,0) |
| 30.73 | 2.9099 | 5.9 | (2,-1,-1,2) |
| 32.00 | 2.7969 | 8.5 | (3,-1,-2,1) |
| 32.76 | 2.7336 | 24.8 | (2,0,-2,2) |
| 33.72 | 2.6578 | 2.3 | (3,0,-3,0) |
| 37.66 | 2.3886 | 2.6 | (1,0,-1,3) |
| 38.29 | 2.3504 | 1.4 | (3,-1,-2,2) |
| 39.14 | 2.3017 | 19.6 | (4,-2,-2,0) |
| 39.14 | 2.3017 | 9.8 | (2,2,-4,0) |
| 41.63 | 2.1694 | 2.7 | (3,0,-3,2) |
| 42.62 | 2.1214 | 3.7 | (4,-1,-3,1) |
| 42.64 | 2.1202 | 33.9 | (2,0,-2,3) |
| 45.50 | 1.9934 | 1.5 | (4,-4,0,0) |
| 45.50 | 1.9934 | 3.1 | (4,0,-4,0) |
| 46.26 | 1.9624 | 35.0 | (4,-2,-2,2) |
| 47.17 | 1.9266 | 24.7 | (4,0,-4,1) |
Energy Properties
Formation Energy/atom
0.12541
eV/atom
Energy/atom
-8.17470
eV/atom
Energy above Hull
0.1254
eV/atom
Uncorrected Energy
-1.1298
eV/atom
Volume/atom
68.92
ų
c/a Ratio
0.8158
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.3763
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000680
μB/ų
Elastic Properties
Elastic data not available
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
0.558
Family
Binary Alloy
Matrix Element
K · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-976223
Reference Citation
The crystal structure and related material properties of K3Sr were obtained from the Materials Project database (MP-ID: mp-976223, 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_K3Sr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.20686837
_cell_length_b 9.20686837
_cell_length_c 7.51062000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000263
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3Sr
_chemical_formula_sum 'K6 Sr2'
_cell_volume 551.35367979
_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 0.16794300 0.33588600 0.25000000 1.0
K K1 1 0.66411400 0.83205700 0.25000000 1.0
K K2 1 0.16794300 0.83205700 0.25000000 1.0
K K3 1 0.83205700 0.66411400 0.75000000 1.0
K K4 1 0.33588600 0.16794300 0.75000000 1.0
K K5 1 0.83205700 0.16794300 0.75000000 1.0
Sr Sr6 1 0.33333300 0.66666700 0.75000000 1.0
Sr Sr7 1 0.66666700 0.33333300 0.25000000 1.0
