K2Re
传统材料 TRAMP-ID: mp-1181016 · Space group: P-62m (#189)
Basic Information
Formula
K2Re
MP-ID
mp-1181016
Elements
2
Sites
9
Density
4.9050
g/cm³
Volume
268.54
ų
Cell a
10.6194
Å
Cell b
10.6194
Å
Cell c
2.7506
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.04
°
Space Group
P-62m
Point Group
-6m2
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 |
|---|---|---|---|
| 16.70 | 5.3097 | 54.7 | (2,-1,-1,0) |
| 16.70 | 5.3097 | 54.7 | (1,-2,1,0) |
| 16.71 | 5.3068 | 54.6 | (1,1,-2,0) |
| 29.12 | 3.0661 | 50.1 | (3,-3,0,0) |
| 29.14 | 3.0644 | 100.0 | (3,0,-3,0) |
| 32.55 | 2.7506 | 2.1 | (0,0,0,1) |
| 33.76 | 2.6549 | 21.3 | (4,-2,-2,0) |
| 33.78 | 2.6534 | 10.7 | (2,2,-4,0) |
| 34.02 | 2.6353 | 13.1 | (1,-1,0,1) |
| 34.02 | 2.6352 | 26.0 | (1,0,-1,1) |
| 36.80 | 2.4424 | 13.3 | (2,-1,-1,1) |
| 36.80 | 2.4421 | 6.6 | (1,1,-2,1) |
| 38.12 | 2.3607 | 13.2 | (2,-2,0,1) |
| 38.13 | 2.3603 | 13.4 | (2,0,-2,1) |
| 38.13 | 2.3603 | 13.4 | (0,2,-2,1) |
| 41.88 | 2.1571 | 8.9 | (3,-2,-1,1) |
| 41.88 | 2.1571 | 8.9 | (2,-3,1,1) |
| 41.88 | 2.1569 | 17.3 | (3,-1,-2,1) |
| 41.89 | 2.1566 | 17.4 | (2,1,-3,1) |
| 44.24 | 2.0475 | 1.8 | (3,-3,0,1) |
| 44.25 | 2.0470 | 3.6 | (3,0,-3,1) |
| 45.17 | 2.0072 | 10.2 | (5,-4,-1,0) |
| 45.19 | 2.0064 | 10.2 | (5,-1,-4,0) |
| 45.20 | 2.0059 | 10.2 | (4,1,-5,0) |
Energy Properties
Formation Energy/atom
1.57864
eV/atom
Energy/atom
-19.90374
eV/atom
Energy above Hull
1.5786
eV/atom
Uncorrected Energy
-3.3098
eV/atom
Volume/atom
29.84
ų
c/a Ratio
0.2590
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
5.4620
μB
Mag. Ordering
FM
Mag. Sites
3
Magnetization/Volume
0.020340
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
K · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.503
Family
Binary Alloy
Matrix Element
K · 0.667
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1181016
Reference Citation
The crystal structure and related material properties of K2Re were obtained from the Materials Project database (MP-ID: mp-1181016, 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_K2Re
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.61944055
_cell_length_b 10.61944025
_cell_length_c 2.75062700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.03704513
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2Re
_chemical_formula_sum 'K6 Re3'
_cell_volume 268.53652082
_cell_formula_units_Z 3
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 0.35782800 0.35782800 0.00000000 1.0
K K1 1 0.64253600 0.99969900 0.00000000 1.0
K K2 1 0.99969900 0.64253600 0.00000000 1.0
K K3 1 0.68984300 0.68984300 0.50000000 1.0
K K4 1 0.31020100 0.00041700 0.50000000 1.0
K K5 1 0.00041700 0.31020100 0.50000000 1.0
Re Re6 1 0.99997200 0.99997200 0.00000000 1.0
Re Re7 1 0.66671500 0.33289000 0.50000000 1.0
Re Re8 1 0.33289000 0.66671500 0.50000000 1.0
