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Ba2CaCu2HgO6

High-Entropy Materials HEA Elasticity Data ELA

MP-ID: mp-6879 · Space group: P4/mmm (#123)

Basic Information

Formula
Ba2CaCu2HgO6
MP-ID
mp-6879
Elements
5
Sites
12
Density
6.1581
g/cm³
Volume
199.11
ų
Cell a
3.9048
Å
Cell b
3.9048
Å
Cell c
13.0586
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal P
Stability
No
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
6.77 13.0586 5.1 (0,0,1)
20.40 4.3529 5.9 (0,0,3)
22.77 3.9048 1.9 (1,0,0)
23.78 3.7412 11.8 (1,0,1)
26.60 3.3513 100.0 (1,0,2)
27.32 3.2647 7.8 (0,0,4)
30.76 2.9067 59.0 (1,0,3)
32.43 2.7611 64.9 (1,1,0)
33.16 2.7014 7.8 (1,1,1)
34.34 2.6117 18.3 (0,0,5)
35.85 2.5046 14.1 (1,0,4)
41.60 2.1709 8.2 (1,0,5)
42.90 2.1082 22.9 (1,1,4)
46.51 1.9524 34.0 (2,0,0)
47.85 1.9011 12.6 (1,0,6)
47.95 1.8974 18.1 (1,1,5)
51.29 1.7814 2.2 (2,0,3)
52.90 1.7309 2.7 (2,1,1)
54.38 1.6870 28.6 (2,1,2)
54.51 1.6833 14.3 (1,0,7)
54.78 1.6756 5.5 (2,0,4)
56.37 1.6323 5.5 (0,0,8)
56.80 1.6207 21.1 (2,1,3)
59.07 1.5638 14.5 (2,0,5)
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Energy Properties

Formation Energy/atom
-2.01421
eV/atom
Energy/atom
-5.68416
eV/atom
Energy above Hull
0.0176
eV/atom
Uncorrected Energy
-5.3407
eV/atom
Volume/atom
16.59
ų
c/a Ratio
3.3442

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0306
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000150
μB/ų

Elastic Properties

KVRH
73.578
GPa
GVRH
34.342
GPa
Young's Modulus E
89.155
GPa
Poisson Ratio ν
0.298
Pugh Ratio K/G
2.143
Vickers Hardness Est.
3.491
GPa
Ductility
Brittle
Anisotropy
1.591
Lame λ
50.683
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3580
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.2902
J/mol·K
Ω Parameter
3.4993
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
53.582%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0667
smaller = more stable mixing
VEC
5.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.719
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8438
SS Former
0
Phase Tendency
IM

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.5910
Homogeneous Poisson ν
0.2980
Debye Temperature
388.2
K
Sound Velocity
2,637.1
m/s
Homogeneity
0.2980

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-6879
Reference Citation

The crystal structure and related material properties of Ba2CaCu2HgO6 were obtained from the Materials Project database (MP-ID: mp-6879, 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_Ba2CaCu2HgO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.90483400
_cell_length_b   3.90483400
_cell_length_c   13.05860400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CaCu2HgO6
_chemical_formula_sum   'Ba2 Ca1 Cu2 Hg1 O6'
_cell_volume   199.11404926
_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
  Ba  Ba0  1  0.50000000  0.50000000  0.22990600  1.0
  Ba  Ba1  1  0.50000000  0.50000000  0.77009400  1.0
  Ca  Ca2  1  0.50000000  0.50000000  0.50000000  1.0
  Cu  Cu3  1  0.00000000  0.00000000  0.38508800  1.0
  Cu  Cu4  1  0.00000000  0.00000000  0.61491200  1.0
  Hg  Hg5  1  0.00000000  0.00000000  0.00000000  1.0
  O  O6  1  0.00000000  0.00000000  0.84585200  1.0
  O  O7  1  0.00000000  0.00000000  0.15414800  1.0
  O  O8  1  0.50000000  0.00000000  0.62106900  1.0
  O  O9  1  0.00000000  0.50000000  0.62106900  1.0
  O  O10  1  0.50000000  0.00000000  0.37893100  1.0
  O  O11  1  0.00000000  0.50000000  0.37893100  1.0
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