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Hg5(ClO)4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1104591 · Space group: P-1 (#2)

Basic Information

Formula
Hg5(ClO)4
MP-ID
mp-1104591
Elements
3
Sites
13
Density
6.3240
g/cm³
Volume
317.39
ų
Cell a
6.1913
Å
Cell b
6.9159
Å
Cell c
7.9147
Å
α Angle
90.54
°
β Angle
89.89
°
γ Angle
110.51
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
11.18 7.9143 17.1 (0,0,1)
13.67 6.4771 12.4 (0,1,0)
15.28 5.7987 24.0 (1,0,0)
16.56 5.3517 5.0 (1,-1,0)
17.61 5.0355 2.1 (0,1,-1)
17.78 4.9897 3.8 (0,1,1)
18.96 4.6808 100.0 (1,0,-1)
18.99 4.6743 38.4 (1,0,1)
19.97 4.4464 8.2 (1,-1,1)
20.09 4.4202 1.4 (1,-1,-1)
22.47 3.9571 1.6 (0,0,2)
23.92 3.7207 1.5 (1,1,0)
26.40 3.3755 4.1 (1,-2,0)
26.41 3.3753 5.3 (1,1,-1)
26.54 3.3590 3.0 (1,1,1)
27.27 3.2708 10.4 (1,0,-2)
27.30 3.2664 37.3 (1,0,2)
27.54 3.2385 3.3 (0,2,0)
28.13 3.1722 6.6 (1,-1,-2)
28.66 3.1149 52.8 (1,-2,1)
29.00 3.0791 4.1 (2,-1,0)
29.91 2.9876 48.6 (0,2,1)
30.84 2.8994 27.3 (2,0,0)
31.14 2.8724 3.8 (2,-1,1)
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Energy Properties

Formation Energy/atom
-0.42934
eV/atom
Energy/atom
-2.63967
eV/atom
Energy above Hull
0.3401
eV/atom
Uncorrected Energy
-2.4283
eV/atom
Volume/atom
24.41
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
1.9917
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.006280
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Hg · 0.385
Element Family
5d-TM
Solute Fraction
0.615
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0928
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.0858
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
35.354%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6419
smaller = more stable mixing
VEC
7.385
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9947
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.170
Family
Hg-rich Multi-Component
Matrix Element
Hg · 0.385

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1104591
Reference Citation

The crystal structure and related material properties of Hg5(ClO)4 were obtained from the Materials Project database (MP-ID: mp-1104591, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Hg5(ClO)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.19133800
_cell_length_b   6.91593749
_cell_length_c   7.91464802
_cell_angle_alpha   90.53932553
_cell_angle_beta   89.88912423
_cell_angle_gamma   110.51407826
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg5(ClO)4
_chemical_formula_sum   'Hg5 Cl4 O4'
_cell_volume   317.39142662
_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
  Hg  Hg0  1  0.24354700  0.80863800  0.32878700  1.0
  Hg  Hg1  1  0.75645300  0.19136200  0.67121300  1.0
  Hg  Hg2  1  0.21761000  0.30533300  0.33798600  1.0
  Hg  Hg3  1  0.78239000  0.69466700  0.66201400  1.0
  Hg  Hg4  1  0.00000000  0.00000000  0.00000000  1.0
  Cl  Cl5  1  0.26239300  0.06285300  0.64297600  1.0
  Cl  Cl6  1  0.73760700  0.93714700  0.35702400  1.0
  Cl  Cl7  1  0.78004900  0.46496600  0.99373800  1.0
  Cl  Cl8  1  0.21995100  0.53503400  0.00626200  1.0
  O  O9  1  0.25828100  0.06954800  0.18144500  1.0
  O  O10  1  0.74171900  0.93045200  0.81855500  1.0
  O  O11  1  0.80228700  0.44965700  0.52224100  1.0
  O  O12  1  0.19771300  0.55034300  0.47775900  1.0
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