K3Ce
Traditional Materials TRAMP-ID: mp-1185353 · Space group: P6_3/mmc (#194)
Basic Information
Formula
K3Ce
MP-ID
mp-1185353
Elements
2
Sites
8
Density
1.0916
g/cm³
Volume
783.13
ų
Cell a
10.5177
Å
Cell b
10.5177
Å
Cell c
8.1744
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 |
|---|---|---|---|
| 9.71 | 9.1086 | 23.1 | (1,0,-1,0) |
| 14.56 | 6.0837 | 49.9 | (1,0,-1,1) |
| 16.86 | 5.2589 | 25.2 | (2,-1,-1,0) |
| 19.49 | 4.5543 | 34.9 | (2,0,-2,0) |
| 21.74 | 4.0872 | 35.7 | (0,0,0,2) |
| 22.35 | 3.9785 | 50.0 | (2,-2,0,1) |
| 22.35 | 3.9785 | 100.0 | (2,0,-2,1) |
| 23.86 | 3.7290 | 6.3 | (1,0,-1,2) |
| 25.88 | 3.4427 | 3.6 | (3,-1,-2,0) |
| 27.64 | 3.2271 | 15.8 | (2,-1,-1,2) |
| 28.12 | 3.1728 | 16.3 | (3,-1,-2,1) |
| 28.12 | 3.1728 | 8.2 | (2,1,-3,1) |
| 29.36 | 3.0419 | 24.7 | (2,0,-2,2) |
| 29.42 | 3.0362 | 2.2 | (3,-3,0,0) |
| 29.42 | 3.0362 | 4.5 | (3,0,-3,0) |
| 34.05 | 2.6331 | 3.6 | (3,-1,-2,2) |
| 34.10 | 2.6294 | 21.7 | (4,-2,-2,0) |
| 34.10 | 2.6294 | 10.8 | (2,2,-4,0) |
| 34.35 | 2.6105 | 6.6 | (1,0,-1,3) |
| 35.54 | 2.5263 | 2.4 | (4,-1,-3,0) |
| 36.88 | 2.4373 | 7.5 | (3,0,-3,2) |
| 37.25 | 2.4136 | 10.8 | (4,-1,-3,1) |
| 38.50 | 2.3383 | 34.4 | (2,0,-2,3) |
| 39.58 | 2.2772 | 5.3 | (4,0,-4,0) |
Energy Properties
Formation Energy/atom
0.81093
eV/atom
Energy/atom
-11.41292
eV/atom
Energy above Hull
0.8109
eV/atom
Uncorrected Energy
-1.5051
eV/atom
Volume/atom
97.89
ų
c/a Ratio
0.7772
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
4.2975
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.005490
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
0.521
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-1185353
Reference Citation
The crystal structure and related material properties of K3Ce were obtained from the Materials Project database (MP-ID: mp-1185353, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_K3Ce
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.51773638
_cell_length_b 10.51773638
_cell_length_c 8.17440600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000236
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3Ce
_chemical_formula_sum 'K6 Ce2'
_cell_volume 783.12553987
_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 0.16988700 0.33977400 0.25000000 1.0
K K1 1 0.66022600 0.83011300 0.25000000 1.0
K K2 1 0.16988700 0.83011300 0.25000000 1.0
K K3 1 0.83011300 0.66022600 0.75000000 1.0
K K4 1 0.33977400 0.16988700 0.75000000 1.0
K K5 1 0.83011300 0.16988700 0.75000000 1.0
Ce Ce6 1 0.33333300 0.66666700 0.75000000 1.0
Ce Ce7 1 0.66666700 0.33333300 0.25000000 1.0
