B2H10C2NClO3
High-Entropy Materials HEAMP-ID: mp-656345 · Space group: P-1 (#2)
Basic Information
Formula
B2H10C2NClO3
MP-ID
mp-656345
Elements
6
Sites
38
Density
1.2834
g/cm³
Volume
396.40
ų
Cell a
5.5638
Å
Cell b
8.6423
Å
Cell c
9.3781
Å
α Angle
116.98
°
β Angle
95.83
°
γ Angle
93.93
°
Space Group
P-1
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 |
|---|---|---|---|
| 10.71 | 8.2634 | 5.0 | (0,0,1) |
| 11.56 | 7.6518 | 6.0 | (0,1,-1) |
| 11.59 | 7.6366 | 29.3 | (0,1,0) |
| 18.02 | 4.9232 | 14.0 | (1,0,-1) |
| 18.65 | 4.7582 | 3.1 | (1,-1,0) |
| 19.10 | 4.6473 | 1.3 | (0,1,-2) |
| 19.83 | 4.4781 | 13.1 | (1,1,-1) |
| 19.99 | 4.4418 | 100.0 | (1,-1,1) |
| 20.60 | 4.3109 | 17.6 | (0,2,-1) |
| 20.72 | 4.2865 | 4.9 | (1,0,1) |
| 21.12 | 4.2064 | 7.9 | (1,1,0) |
| 21.51 | 4.1317 | 3.7 | (0,0,2) |
| 23.25 | 3.8259 | 18.7 | (0,2,-2) |
| 23.30 | 3.8183 | 3.4 | (0,2,0) |
| 23.96 | 3.7138 | 9.9 | (1,1,-2) |
| 24.97 | 3.5667 | 5.9 | (1,0,-2) |
| 25.39 | 3.5085 | 4.8 | (1,-2,1) |
| 26.66 | 3.3438 | 11.6 | (1,-2,0) |
| 27.11 | 3.2887 | 1.3 | (1,1,1) |
| 28.32 | 3.1513 | 2.7 | (1,2,-2) |
| 28.92 | 3.0869 | 24.5 | (1,0,2) |
| 29.92 | 2.9865 | 4.6 | (0,2,-3) |
| 29.99 | 2.9793 | 1.9 | (0,2,1) |
| 30.19 | 2.9600 | 5.4 | (1,2,0) |
Energy Properties
Formation Energy/atom
1.58738
eV/atom
Energy/atom
-3.19173
eV/atom
Energy above Hull
2.6444
eV/atom
Uncorrected Energy
-3.0833
eV/atom
Volume/atom
10.43
ų
c/a Ratio
1.6855
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0036
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
H · 0.526
Element Family
Alkali-AlkEarth
Solute Fraction
0.474
Interstitial Fraction
0.263
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.4132
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.7490
J/mol·K
Ω Parameter
3.0725
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
55.563%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4976
smaller = more stable mixing
VEC
2.421
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.593
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7887
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-656345
Reference Citation
The crystal structure and related material properties of B2H10C2NClO3 were obtained from the Materials Project database (MP-ID: mp-656345, 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_B2H10C2NClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56382600
_cell_length_b 8.64227157
_cell_length_c 9.37807318
_cell_angle_alpha 116.98464751
_cell_angle_beta 95.82982540
_cell_angle_gamma 93.93469072
_symmetry_Int_Tables_number 1
_chemical_formula_structural B2H10C2NClO3
_chemical_formula_sum 'B4 H20 C4 N2 Cl2 O6'
_cell_volume 396.40294416
_cell_formula_units_Z 2
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
B B0 1 0.89117100 0.06922300 0.59288700 1.0
B B1 1 0.82560300 0.86931300 0.59589800 1.0
B B2 1 0.10882900 0.93077700 0.40711300 1.0
B B3 1 0.17439700 0.13068700 0.40410200 1.0
H H4 1 0.20949900 0.50375700 0.57811700 1.0
H H5 1 0.57461600 0.78892900 0.74197000 1.0
H H6 1 0.04264000 0.51268800 0.22293900 1.0
H H7 1 0.00837600 0.69852700 0.02547800 1.0
H H8 1 0.22703500 0.46286700 0.91854500 1.0
H H9 1 0.41205100 0.32586100 0.63117100 1.0
H H10 1 0.77296500 0.53713300 0.08145500 1.0
H H11 1 0.99162400 0.30147300 0.97452200 1.0
H H12 1 0.68232100 0.05281800 0.75254300 1.0
H H13 1 0.48312900 0.47602800 0.71547200 1.0
H H14 1 0.79050100 0.49624300 0.42188300 1.0
H H15 1 0.51687100 0.52397200 0.28452800 1.0
H H16 1 0.31767900 0.94718200 0.24745700 1.0
H H17 1 0.95736000 0.48731200 0.77706100 1.0
H H18 1 0.58794900 0.67413900 0.36882900 1.0
H H19 1 0.07605600 0.22118500 0.77685600 1.0
H H20 1 0.42538400 0.21107100 0.25803000 1.0
H H21 1 0.33239000 0.20614000 0.90852300 1.0
H H22 1 0.66761000 0.79386000 0.09147700 1.0
H H23 1 0.92394400 0.77881500 0.22314400 1.0
C C24 1 0.33797700 0.40720100 0.67468600 1.0
C C25 1 0.91329900 0.60682000 0.12487600 1.0
C C26 1 0.08670100 0.39318000 0.87512400 1.0
C C27 1 0.66202300 0.59279900 0.32531400 1.0
N N28 1 0.79306200 0.70668700 0.18726700 1.0
N N29 1 0.20693800 0.29331300 0.81273300 1.0
Cl Cl30 1 0.41058100 0.88372300 0.86922100 1.0
Cl Cl31 1 0.58941900 0.11627700 0.13077900 1.0
O O32 1 0.94988200 0.81777800 0.50741100 1.0
O O33 1 0.80590200 0.13056800 0.68677100 1.0
O O34 1 0.19409800 0.86943200 0.31322900 1.0
O O35 1 0.05011800 0.18222200 0.49258900 1.0
O O36 1 0.33633800 0.25026200 0.31929200 1.0
O O37 1 0.66366200 0.74973800 0.68070800 1.0
