As4N2Cl2O7
高熵材料 HEAMP-ID: mp-1105031 · Space group: P6/mmm (#191)
Basic Information
Formula
As4N2Cl2O7
MP-ID
mp-1105031
Elements
4
Sites
15
Density
2.8286
g/cm³
Volume
299.75
ų
Cell a
5.3270
Å
Cell b
5.3270
Å
Cell c
12.1975
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 |
|---|---|---|---|
| 7.25 | 12.1975 | 55.8 | (0,0,0,1) |
| 14.52 | 6.0987 | 100.0 | (0,0,0,2) |
| 19.24 | 4.6133 | 24.4 | (1,0,-1,0) |
| 20.58 | 4.3150 | 12.5 | (1,0,-1,1) |
| 21.86 | 4.0658 | 25.8 | (0,0,0,3) |
| 24.19 | 3.6792 | 21.2 | (1,0,-1,2) |
| 29.28 | 3.0503 | 25.2 | (1,-1,0,3) |
| 29.28 | 3.0503 | 50.4 | (1,0,-1,3) |
| 29.29 | 3.0494 | 2.4 | (0,0,0,4) |
| 33.65 | 2.6635 | 72.7 | (2,-1,-1,0) |
| 35.28 | 2.5439 | 4.0 | (1,0,-1,4) |
| 36.82 | 2.4409 | 54.1 | (2,-1,-1,2) |
| 36.84 | 2.4395 | 3.8 | (0,0,0,5) |
| 40.49 | 2.2280 | 8.4 | (2,-1,-1,3) |
| 41.87 | 2.1575 | 1.3 | (2,-2,0,2) |
| 41.87 | 2.1575 | 2.6 | (2,0,-2,2) |
| 41.89 | 2.1565 | 12.1 | (1,0,-1,5) |
| 45.20 | 2.0063 | 6.1 | (2,0,-2,3) |
| 45.20 | 2.0060 | 14.3 | (2,-1,-1,4) |
| 45.20 | 2.0060 | 7.1 | (1,1,-2,4) |
| 48.96 | 1.8603 | 1.7 | (1,0,-1,6) |
| 49.55 | 1.8396 | 10.9 | (2,0,-2,4) |
| 50.75 | 1.7990 | 17.5 | (2,-1,-1,5) |
| 52.48 | 1.7437 | 2.3 | (3,-1,-2,0) |
Energy Properties
Formation Energy/atom
-0.11298
eV/atom
Energy/atom
-5.02564
eV/atom
Energy above Hull
1.1841
eV/atom
Uncorrected Energy
-4.7050
eV/atom
Volume/atom
19.98
ų
c/a Ratio
2.2898
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
8.5212
μB
Mag. Ordering
FM
Mag. Sites
3
Magnetization/Volume
0.028430
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.467
Element Family
Metalloid-Nonmetal
Solute Fraction
0.533
Interstitial Fraction
0.133
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2454
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.3546
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
29.013%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5226
smaller = more stable mixing
VEC
4.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8984
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1105031
Reference Citation
The crystal structure and related material properties of As4N2Cl2O7 were obtained from the Materials Project database (MP-ID: mp-1105031, 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_As4N2Cl2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32695444
_cell_length_b 5.32695444
_cell_length_c 12.19745800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000550
_symmetry_Int_Tables_number 1
_chemical_formula_structural As4N2Cl2O7
_chemical_formula_sum 'As4 N2 Cl2 O7'
_cell_volume 299.74911134
_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 0.78856700 1.0
As As1 1 0.33333300 0.66666700 0.78856700 1.0
As As2 1 0.33333300 0.66666700 0.21143300 1.0
As As3 1 0.66666700 0.33333300 0.21143300 1.0
N N4 1 0.66666700 0.33333300 0.50000000 1.0
N N5 1 0.33333300 0.66666700 0.50000000 1.0
Cl Cl6 1 0.00000000 0.00000000 0.67778000 1.0
Cl Cl7 1 0.00000000 0.00000000 0.32222000 1.0
O O8 1 0.50000000 0.50000000 0.86649600 1.0
O O9 1 0.50000000 0.00000000 0.86649600 1.0
O O10 1 0.00000000 0.50000000 0.86649600 1.0
O O11 1 0.50000000 0.50000000 0.13350400 1.0
O O12 1 0.50000000 0.00000000 0.13350400 1.0
O O13 1 0.00000000 0.50000000 0.13350400 1.0
O O14 1 0.00000000 0.00000000 0.00000000 1.0
