As4INO6
高熵材料 HEAMP-ID: mp-1095503 · Space group: P6/mmm (#191)
Basic Information
Formula
As4INO6
MP-ID
mp-1095503
Elements
4
Sites
12
Density
3.5626
g/cm³
Volume
250.11
ų
Cell a
5.3726
Å
Cell b
5.3726
Å
Cell c
10.0053
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6/mmm
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 |
|---|---|---|---|
| 8.84 | 10.0053 | 31.8 | (0,0,0,1) |
| 17.73 | 5.0027 | 22.7 | (0,0,0,2) |
| 19.07 | 4.6528 | 3.0 | (1,0,-1,0) |
| 21.06 | 4.2189 | 16.0 | (1,0,-1,1) |
| 26.16 | 3.4070 | 100.0 | (1,0,-1,2) |
| 33.05 | 2.7107 | 15.2 | (1,0,-1,3) |
| 33.35 | 2.6863 | 47.7 | (2,-1,-1,0) |
| 34.57 | 2.5944 | 16.9 | (2,-1,-1,1) |
| 35.90 | 2.5013 | 9.8 | (0,0,0,4) |
| 38.02 | 2.3667 | 6.2 | (2,-1,-1,2) |
| 38.71 | 2.3264 | 1.2 | (2,0,-2,0) |
| 42.87 | 2.1095 | 12.7 | (2,0,-2,2) |
| 43.25 | 2.0921 | 1.9 | (2,-1,-1,3) |
| 45.32 | 2.0011 | 3.1 | (0,0,0,5) |
| 47.66 | 1.9081 | 15.8 | (2,0,-2,3) |
| 49.81 | 1.8306 | 22.9 | (2,-1,-1,4) |
| 52.86 | 1.7320 | 2.7 | (3,-1,-2,1) |
| 55.38 | 1.6591 | 22.8 | (3,-1,-2,2) |
| 57.42 | 1.6048 | 17.5 | (2,-1,-1,5) |
| 58.83 | 1.5698 | 3.4 | (1,0,-1,6) |
| 59.42 | 1.5556 | 6.2 | (3,-1,-2,3) |
| 59.61 | 1.5509 | 8.9 | (3,0,-3,0) |
| 60.40 | 1.5326 | 3.3 | (3,0,-3,1) |
| 62.72 | 1.4814 | 1.6 | (3,0,-3,2) |
Energy Properties
Formation Energy/atom
-0.80103
eV/atom
Energy/atom
-5.65357
eV/atom
Energy above Hull
0.5737
eV/atom
Uncorrected Energy
-5.3101
eV/atom
Volume/atom
20.84
ų
c/a Ratio
1.8623
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.6074
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.010420
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.083
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1269
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.3693
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
34.225%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5697
smaller = more stable mixing
VEC
3.833
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8129
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1095503
Reference Citation
The crystal structure and related material properties of As4INO6 were obtained from the Materials Project database (MP-ID: mp-1095503, 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_As4INO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37257797
_cell_length_b 5.37257797
_cell_length_c 10.00533100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999966
_symmetry_Int_Tables_number 1
_chemical_formula_structural As4INO6
_chemical_formula_sum 'As4 I1 N1 O6'
_cell_volume 250.10797972
_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
As As0 1 0.66666700 0.33333300 0.78041700 1.0
As As1 1 0.33333300 0.66666700 0.78041700 1.0
As As2 1 0.33333300 0.66666700 0.21958300 1.0
As As3 1 0.66666700 0.33333300 0.21958300 1.0
I I4 1 0.00000000 0.00000000 0.00000000 1.0
N N5 1 0.00000000 0.00000000 0.50000000 1.0
O O6 1 0.50000000 0.50000000 0.68665500 1.0
O O7 1 0.50000000 0.00000000 0.68665500 1.0
O O8 1 0.00000000 0.50000000 0.68665500 1.0
O O9 1 0.50000000 0.50000000 0.31334500 1.0
O O10 1 0.50000000 0.00000000 0.31334500 1.0
O O11 1 0.00000000 0.50000000 0.31334500 1.0
