K3Ac
Traditional Materials TRAMP-ID: mp-1184792 · Space group: P6_3/mmc (#194)
Basic Information
Formula
K3Ac
MP-ID
mp-1184792
Elements
2
Sites
8
Density
2.2902
g/cm³
Volume
499.28
ų
Cell a
8.8700
Å
Cell b
8.8700
Å
Cell c
7.3277
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 |
|---|---|---|---|
| 11.52 | 7.6816 | 28.2 | (1,0,-1,0) |
| 16.72 | 5.3022 | 72.6 | (1,0,-1,1) |
| 20.02 | 4.4350 | 32.7 | (2,-1,-1,0) |
| 23.16 | 3.8408 | 22.7 | (2,0,-2,0) |
| 24.29 | 3.6639 | 26.9 | (0,0,0,2) |
| 26.20 | 3.4018 | 100.0 | (2,0,-2,1) |
| 26.96 | 3.3070 | 8.4 | (1,0,-1,2) |
| 30.80 | 2.9034 | 5.5 | (3,-1,-2,0) |
| 31.68 | 2.8247 | 21.9 | (2,-1,-1,2) |
| 33.19 | 2.6992 | 29.9 | (3,-1,-2,1) |
| 33.81 | 2.6511 | 17.0 | (2,0,-2,2) |
| 35.04 | 2.5605 | 8.5 | (3,0,-3,0) |
| 38.68 | 2.3277 | 9.8 | (1,0,-1,3) |
| 39.61 | 2.2755 | 5.8 | (3,-1,-2,2) |
| 40.69 | 2.2175 | 6.7 | (2,2,-4,0) |
| 40.69 | 2.2175 | 13.4 | (4,-2,-2,0) |
| 42.43 | 2.1305 | 2.7 | (4,-1,-3,0) |
| 43.10 | 2.0988 | 9.9 | (3,0,-3,2) |
| 43.93 | 2.0611 | 24.1 | (2,0,-2,3) |
| 44.28 | 2.0458 | 9.1 | (4,-1,-3,1) |
| 44.28 | 2.0458 | 4.6 | (4,-3,-1,1) |
| 47.34 | 1.9204 | 3.2 | (4,0,-4,0) |
| 47.95 | 1.8971 | 24.7 | (4,-2,-2,2) |
| 48.72 | 1.8691 | 3.6 | (2,1,-3,3) |
Energy Properties
Formation Energy/atom
0.43541
eV/atom
Energy/atom
-21.23766
eV/atom
Energy above Hull
0.4354
eV/atom
Uncorrected Energy
-1.4277
eV/atom
Volume/atom
62.41
ų
c/a Ratio
0.8261
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
1.7764
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.003560
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
0.441
Family
Binary Alloy
Matrix Element
K · 0.750
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1184792
Reference Citation
The crystal structure and related material properties of K3Ac were obtained from the Materials Project database (MP-ID: mp-1184792, 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_K3Ac
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.86997553
_cell_length_b 8.86997553
_cell_length_c 7.32773800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999647
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3Ac
_chemical_formula_sum 'K6 Ac2'
_cell_volume 499.28144119
_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 0.16834100 0.33668300 0.25000000 1.0
K K1 1 0.66331700 0.83165900 0.25000000 1.0
K K2 1 0.16834100 0.83165900 0.25000000 1.0
K K3 1 0.83165900 0.66331700 0.75000000 1.0
K K4 1 0.33668300 0.16834100 0.75000000 1.0
K K5 1 0.83165900 0.16834100 0.75000000 1.0
Ac Ac6 1 0.33333300 0.66666700 0.75000000 1.0
Ac Ac7 1 0.66666700 0.33333300 0.25000000 1.0
