K3Na5V3Mo5O24
High-Entropy Materials HEAMP-ID: mp-1099606 · Space group: P1 (#1)
Basic Information
Formula
K3Na5V3Mo5O24
MP-ID
mp-1099606
Elements
5
Sites
40
Density
4.2592
g/cm³
Volume
486.85
ų
Cell a
7.8500
Å
Cell b
7.8559
Å
Cell c
7.8947
Å
α Angle
89.88
°
β Angle
89.92
°
γ Angle
89.98
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
aP
Stability
No
Packing Fraction
-
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 |
|---|---|---|---|
| 11.21 | 7.8947 | 23.7 | (0,0,1) |
| 11.26 | 7.8559 | 4.3 | (0,1,0) |
| 11.27 | 7.8500 | 2.7 | (1,0,0) |
| 15.93 | 5.5627 | 3.5 | (0,1,-1) |
| 15.93 | 5.5625 | 3.4 | (1,0,-1) |
| 15.96 | 5.5539 | 2.8 | (1,1,0) |
| 19.52 | 4.5479 | 1.1 | (1,1,1) |
| 19.54 | 4.5424 | 1.1 | (1,-1,-1) |
| 19.55 | 4.5402 | 1.2 | (1,-1,1) |
| 19.57 | 4.5371 | 1.1 | (1,1,-1) |
| 22.52 | 3.9473 | 100.0 | (0,0,2) |
| 22.64 | 3.9279 | 96.7 | (0,2,0) |
| 22.65 | 3.9250 | 96.9 | (2,0,0) |
| 25.23 | 3.5301 | 2.1 | (0,1,2) |
| 25.24 | 3.5286 | 1.0 | (1,0,2) |
| 25.27 | 3.5246 | 1.0 | (1,0,-2) |
| 25.27 | 3.5241 | 1.8 | (0,1,-2) |
| 25.30 | 3.5197 | 7.5 | (0,2,1) |
| 25.33 | 3.5166 | 7.6 | (2,0,1) |
| 25.35 | 3.5137 | 7.6 | (0,2,-1) |
| 25.35 | 3.5133 | 1.0 | (1,2,0) |
| 25.36 | 3.5126 | 7.4 | (2,0,-1) |
| 25.36 | 3.5122 | 1.0 | (1,-2,0) |
| 25.36 | 3.5117 | 1.9 | (2,1,0) |
Energy Properties
Formation Energy/atom
-2.12057
eV/atom
Energy/atom
-7.37891
eV/atom
Energy above Hull
0.1177
eV/atom
Uncorrected Energy
-6.4390
eV/atom
Volume/atom
12.17
ų
c/a Ratio
1.0057
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
3.4176
μB
Mag. Ordering
FM
Mag. Sites
8
Magnetization/Volume
0.007020
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2149
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.1006
J/mol·K
Ω Parameter
3.0066
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
55.095%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0503
smaller = more stable mixing
VEC
3.725
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
2.117
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7549
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1099606
Reference Citation
The crystal structure and related material properties of K3Na5V3Mo5O24 were obtained from the Materials Project database (MP-ID: mp-1099606, 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…
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Raw CIF Data
# generated using pymatgen
data_K3Na5V3Mo5O24
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.84996800
_cell_length_b 7.85588759
_cell_length_c 7.89469702
_cell_angle_alpha 89.87783899
_cell_angle_beta 89.91801197
_cell_angle_gamma 89.97785737
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3Na5V3Mo5O24
_chemical_formula_sum 'K3 Na5 V3 Mo5 O24'
_cell_volume 486.85221511
_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 0.74571300 0.74507200 0.26082400 1.0
K K1 1 0.25434000 0.74538600 0.74000900 1.0
K K2 1 0.25464200 0.74505000 0.26118400 1.0
Na Na3 1 0.74199100 0.74196200 0.73014200 1.0
Na Na4 1 0.74202900 0.25768400 0.73007900 1.0
Na Na5 1 0.74197900 0.25741400 0.27026300 1.0
Na Na6 1 0.25810700 0.25757700 0.72972900 1.0
Na Na7 1 0.25807300 0.25753200 0.27046000 1.0
V V8 1 0.99962600 0.49535200 0.50179400 1.0
V V9 1 0.50140700 0.00032000 0.50151800 1.0
V V10 1 0.50185400 0.49221700 0.50117700 1.0
Mo Mo11 1 0.99941800 0.00184500 0.00067000 1.0
Mo Mo12 1 0.99910000 0.49750500 0.99931300 1.0
Mo Mo13 1 0.99901100 0.00255700 0.50252000 1.0
Mo Mo14 1 0.50086400 0.00352500 0.99917500 1.0
Mo Mo15 1 0.50065200 0.49883400 0.99898200 1.0
O O16 1 0.74846500 0.00269100 0.99876400 1.0
O O17 1 0.74947900 0.49626100 0.99855100 1.0
O O18 1 0.75623900 0.00729800 0.50268200 1.0
O O19 1 0.76042600 0.49518200 0.50399500 1.0
O O20 1 0.25218200 0.00365200 0.99857800 1.0
O O21 1 0.25100500 0.49540400 0.99824900 1.0
O O22 1 0.24254600 0.00789800 0.50066900 1.0
O O23 1 0.23814700 0.49202600 0.50098000 1.0
O O24 1 0.99827000 0.00410400 0.75593600 1.0
O O25 1 0.99787700 0.49520800 0.75834500 1.0
O O26 1 0.99901700 0.00481300 0.24424900 1.0
O O27 1 0.99899600 0.49261800 0.24068900 1.0
O O28 1 0.50297400 0.00483100 0.75840900 1.0
O O29 1 0.50340300 0.49443100 0.75876700 1.0
O O30 1 0.50073900 0.00579400 0.24069400 1.0
O O31 1 0.50082600 0.49113900 0.24004600 1.0
O O32 1 0.99822700 0.74710000 0.99843100 1.0
O O33 1 0.99935800 0.25098300 0.99828800 1.0
O O34 1 0.99680100 0.75907900 0.50380000 1.0
O O35 1 0.99796600 0.24501300 0.50079000 1.0
O O36 1 0.50212400 0.74821900 0.99814800 1.0
O O37 1 0.50105300 0.25009500 0.99779000 1.0
O O38 1 0.50419400 0.76513100 0.50457000 1.0
O O39 1 0.50088000 0.24119700 0.50074200 1.0
