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Cu6PbSe2Cl5O8

高熵材料 HEA

MP-ID: mp-643203 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula
Cu6PbSe2Cl5O8
MP-ID
mp-643203
Elements
5
Sites
44
Density
4.3862
g/cm³
Volume
796.28
ų
Cell a
9.8608
Å
Cell b
9.8608
Å
Cell c
15.4912
Å
α Angle
62.90
°
β Angle
62.90
°
γ Angle
37.07
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
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)
2θd (Å)Ihkl
6.51 13.5856 34.5 (0,0,1)
9.55 9.2587 38.8 (1,1,1)
10.79 8.1992 21.7 (1,1,0)
12.29 7.1996 12.0 (1,1,2)
13.03 6.7928 22.5 (0,0,2)
15.07 5.8803 1.2 (1,1,-1)
15.42 5.7480 3.8 (1,0,1)
17.23 5.1465 3.2 (1,1,3)
17.49 5.0706 73.3 (1,0,-1)
18.23 4.8675 13.7 (1,0,2)
19.17 4.6294 11.2 (2,2,2)
19.38 4.5805 13.3 (2,2,1)
19.60 4.5285 2.4 (0,0,3)
20.60 4.3112 18.0 (1,1,-2)
20.78 4.2756 10.9 (2,1,2)
21.57 4.1200 3.1 (2,1,0)
21.67 4.1009 6.5 (1,0,-2)
21.68 4.0996 1.9 (2,2,0)
22.67 3.9228 64.4 (1,0,3)
23.03 3.8618 19.2 (1,1,4)
23.34 3.8111 14.5 (2,1,3)
24.73 3.5998 10.4 (2,2,4)
24.75 3.5974 100.0 (2,1,-1)
26.24 3.3964 9.0 (0,0,4)
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Energy Properties

Formation Energy/atom
-0.94136
eV/atom
Energy/atom
-4.76527
eV/atom
Energy above Hull
0.1413
eV/atom
Uncorrected Energy
-4.5155
eV/atom
Volume/atom
18.10
ų
c/a Ratio
1.5710

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
2.2371
μB
Mag. Ordering
FiM
Mag. Sites
6
Magnetization/Volume
0.002810
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.364
Element Family
Metalloid-Nonmetal
Solute Fraction
0.636
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.4174
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.7845
J/mol·K
Ω Parameter
19.8639
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
33.381%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6437
smaller = more stable mixing
VEC
6.136
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.298
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8807
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (2)
aaabouba aaacykvg

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-643203
Reference Citation

The crystal structure and related material properties of Cu6PbSe2Cl5O8 were obtained from the Materials Project database (MP-ID: mp-643203, 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
Raw CIF Data 
# generated using pymatgen
data_Cu6PbSe2Cl5O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.86081292
_cell_length_b   9.86081292
_cell_length_c   15.49120645
_cell_angle_alpha   62.89691296
_cell_angle_beta   62.89691296
_cell_angle_gamma   37.06974725
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu6PbSe2Cl5O8
_chemical_formula_sum   'Cu12 Pb2 Se4 Cl10 O16'
_cell_volume   796.28168871
_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
  Cu  Cu0  1  0.34814000  0.34814000  0.83410000  1.0
  Cu  Cu1  1  0.93075700  0.93075700  0.46544400  1.0
  Cu  Cu2  1  0.06924300  0.06924300  0.53455600  1.0
  Cu  Cu3  1  0.56036800  0.56036800  0.04732400  1.0
  Cu  Cu4  1  0.76788300  0.26099300  0.74322000  1.0
  Cu  Cu5  1  0.43963200  0.43963200  0.95267600  1.0
  Cu  Cu6  1  0.23211700  0.73900700  0.25678000  1.0
  Cu  Cu7  1  0.50000000  0.50000000  0.50000000  1.0
  Cu  Cu8  1  0.65186000  0.65186000  0.16590000  1.0
  Cu  Cu9  1  0.26099300  0.76788300  0.74322000  1.0
  Cu  Cu10  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu11  1  0.73900700  0.23211700  0.25678000  1.0
  Pb  Pb12  1  0.79386600  0.79386600  0.36063200  1.0
  Pb  Pb13  1  0.20613400  0.20613400  0.63936800  1.0
  Se  Se14  1  0.12660700  0.12660700  0.29103200  1.0
  Se  Se15  1  0.87339300  0.87339300  0.70896800  1.0
  Se  Se16  1  0.64231300  0.64231300  0.80031600  1.0
  Se  Se17  1  0.35768700  0.35768700  0.19968400  1.0
  Cl  Cl18  1  0.30478900  0.30478900  0.00523900  1.0
  Cl  Cl19  1  0.58627500  0.58627500  0.55085800  1.0
  Cl  Cl20  1  0.93689900  0.93689900  0.91977300  1.0
  Cl  Cl21  1  0.06310100  0.06310100  0.08022700  1.0
  Cl  Cl22  1  0.78999300  0.78999300  0.55941800  1.0
  Cl  Cl23  1  0.21000700  0.21000700  0.44058200  1.0
  Cl  Cl24  1  0.23797300  0.23797300  0.81249400  1.0
  Cl  Cl25  1  0.76202700  0.76202700  0.18750600  1.0
  Cl  Cl26  1  0.69521100  0.69521100  0.99476100  1.0
  Cl  Cl27  1  0.41372500  0.41372500  0.44914200  1.0
  O  O28  1  0.40260800  0.83181600  0.74950100  1.0
  O  O29  1  0.68882400  0.12512800  0.74755400  1.0
  O  O30  1  0.94765600  0.94765600  0.58272200  1.0
  O  O31  1  0.12512800  0.68882400  0.74755400  1.0
  O  O32  1  0.31117600  0.87487200  0.25244600  1.0
  O  O33  1  0.83181600  0.40260800  0.74950100  1.0
  O  O34  1  0.87487200  0.31117600  0.25244600  1.0
  O  O35  1  0.59739200  0.16818400  0.25049900  1.0
  O  O36  1  0.16818400  0.59739200  0.25049900  1.0
  O  O37  1  0.55839300  0.55839300  0.92016300  1.0
  O  O38  1  0.93289700  0.93289700  0.33952700  1.0
  O  O39  1  0.05234400  0.05234400  0.41727800  1.0
  O  O40  1  0.44160700  0.44160700  0.07983700  1.0
  O  O41  1  0.54002300  0.54002300  0.18081600  1.0
  O  O42  1  0.45997700  0.45997700  0.81918400  1.0
  O  O43  1  0.06710300  0.06710300  0.66047300  1.0
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