KBa3
Traditional Materials TRAMP-ID: mp-1185155 · Space group: P6_3/mmc (#194)
Basic Information
Formula
KBa3
MP-ID
mp-1185155
Elements
2
Sites
8
Density
2.8153
g/cm³
Volume
532.11
ų
Cell a
9.0802
Å
Cell b
9.0802
Å
Cell c
7.4522
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 |
|---|---|---|---|
| 11.25 | 7.8636 | 7.1 | (1,0,-1,0) |
| 16.39 | 5.4091 | 9.9 | (1,0,-1,1) |
| 19.55 | 4.5401 | 5.2 | (2,-1,-1,0) |
| 22.61 | 3.9318 | 22.7 | (2,0,-2,0) |
| 23.88 | 3.7261 | 26.6 | (0,0,0,2) |
| 25.62 | 3.4775 | 100.0 | (2,0,-2,1) |
| 26.47 | 3.3672 | 2.0 | (1,0,-1,2) |
| 31.05 | 2.8803 | 3.4 | (2,-1,-1,2) |
| 32.43 | 2.7607 | 6.3 | (3,-1,-2,1) |
| 33.12 | 2.7046 | 17.0 | (2,0,-2,2) |
| 34.21 | 2.6212 | 1.4 | (3,0,-3,0) |
| 37.99 | 2.3687 | 1.3 | (1,0,-1,3) |
| 39.71 | 2.2700 | 20.3 | (4,-2,-2,0) |
| 42.15 | 2.1439 | 1.6 | (3,0,-3,2) |
| 43.07 | 2.1001 | 24.2 | (2,0,-2,3) |
| 43.22 | 2.0932 | 1.7 | (4,-1,-3,1) |
| 46.18 | 1.9659 | 3.2 | (4,0,-4,0) |
| 46.86 | 1.9386 | 24.9 | (4,-2,-2,2) |
| 47.72 | 1.9060 | 2.2 | (3,-1,-2,3) |
| 47.85 | 1.9009 | 11.6 | (4,0,-4,1) |
| 47.85 | 1.9009 | 5.8 | (4,-4,0,1) |
| 48.89 | 1.8631 | 3.7 | (0,0,0,4) |
| 52.64 | 1.7387 | 4.4 | (4,0,-4,2) |
| 54.50 | 1.6836 | 4.0 | (2,0,-2,4) |
Energy Properties
Formation Energy/atom
0.09680
eV/atom
Energy/atom
-1.62527
eV/atom
Energy above Hull
0.0968
eV/atom
Uncorrected Energy
-1.6253
eV/atom
Volume/atom
66.51
ų
c/a Ratio
0.8207
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.2371
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000450
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ba · 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
0.577
Family
Binary Alloy
Matrix Element
Ba · 0.750
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1185155
Reference Citation
The crystal structure and related material properties of KBa3 were obtained from the Materials Project database (MP-ID: mp-1185155, 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_KBa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.08014591
_cell_length_b 9.08014591
_cell_length_c 7.45221200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999933
_symmetry_Int_Tables_number 1
_chemical_formula_structural KBa3
_chemical_formula_sum 'K2 Ba6'
_cell_volume 532.11008515
_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 0.66666700 0.33333300 0.25000000 1.0
K K1 1 0.33333300 0.66666700 0.75000000 1.0
Ba Ba2 1 0.83731000 0.67462000 0.75000000 1.0
Ba Ba3 1 0.16269000 0.83731000 0.25000000 1.0
Ba Ba4 1 0.67462000 0.83731000 0.25000000 1.0
Ba Ba5 1 0.16269000 0.32538000 0.25000000 1.0
Ba Ba6 1 0.32538000 0.16269000 0.75000000 1.0
Ba Ba7 1 0.83731000 0.16269000 0.75000000 1.0
