Basic Information
Formula
K2TaCl6
MP-ID
mp-31363
Elements
3
Sites
9
Density
3.2540
g/cm³
Volume
240.80
ų
Cell a
6.9832
Å
Cell b
6.9832
Å
Cell c
6.9832
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
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 |
|---|---|---|---|
| 15.54 | 5.7018 | 33.3 | (1,1,1) |
| 15.54 | 5.7018 | 100.0 | (1,0,0) |
| 17.96 | 4.9379 | 19.9 | (1,1,0) |
| 17.96 | 4.9379 | 39.7 | (1,0,1) |
| 25.51 | 3.4916 | 31.4 | (2,1,1) |
| 25.51 | 3.4916 | 31.4 | (1,-1,0) |
| 30.01 | 2.9777 | 18.2 | (2,2,1) |
| 30.01 | 2.9777 | 54.6 | (1,1,-1) |
| 31.38 | 2.8509 | 2.6 | (2,2,2) |
| 31.38 | 2.8509 | 7.9 | (2,0,0) |
| 36.39 | 2.4690 | 26.2 | (2,2,0) |
| 36.39 | 2.4689 | 52.4 | (2,0,2) |
| 39.79 | 2.2657 | 2.5 | (3,2,2) |
| 39.79 | 2.2657 | 12.6 | (3,1,1) |
| 39.79 | 2.2657 | 15.1 | (2,-1,0) |
| 40.86 | 2.2083 | 4.9 | (3,2,1) |
| 40.86 | 2.2083 | 9.7 | (2,1,-1) |
| 40.86 | 2.2083 | 14.6 | (2,-1,1) |
| 44.97 | 2.0159 | 2.3 | (3,3,2) |
| 44.97 | 2.0159 | 9.3 | (3,1,0) |
| 44.97 | 2.0159 | 16.3 | (3,0,1) |
| 47.86 | 1.9006 | 2.1 | (3,3,1) |
| 47.86 | 1.9006 | 7.7 | (3,2,0) |
| 47.86 | 1.9006 | 11.2 | (3,0,0) |
Energy Properties
Formation Energy/atom
-2.00140
eV/atom
Energy/atom
-4.80372
eV/atom
Energy above Hull
0.0256
eV/atom
Uncorrected Energy
-12.6298
eV/atom
Volume/atom
26.76
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.004150
μB/ų
Elastic Properties
KVRH
12.244
GPa
GVRH
4.805
GPa
Young's Modulus E
12.747
GPa
Poisson Ratio ν
0.326
Pugh Ratio K/G
2.548
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.524
Lame λ
9.041
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cl · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.561
Family
Cl-rich Multi-Component
Matrix Element
Cl · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31363
Reference Citation
The crystal structure and related material properties of K2TaCl6 were obtained from the Materials Project database (MP-ID: mp-31363, 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_K2TaCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98323280
_cell_length_b 6.98323223
_cell_length_c 6.98323043
_cell_angle_alpha 59.99999415
_cell_angle_beta 59.99999677
_cell_angle_gamma 59.99997907
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2TaCl6
_chemical_formula_sum 'K2 Ta1 Cl6'
_cell_volume 240.79877972
_cell_formula_units_Z 1
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 0.75000000 0.75000000 0.75000000 1.0
K K1 1 0.25000000 0.25000000 0.25000000 1.0
Ta Ta2 1 0.00000000 -0.00000000 0.00000000 1.0
Cl Cl3 1 0.24370059 0.75629941 0.75629941 1.0
Cl Cl4 1 0.75629941 0.24370059 0.75629941 1.0
Cl Cl5 1 0.75629941 0.75629941 0.24370059 1.0
Cl Cl6 1 0.75629941 0.24370059 0.24370059 1.0
Cl Cl7 1 0.24370059 0.24370059 0.75629941 1.0
Cl Cl8 1 0.24370059 0.75629941 0.24370059 1.0
