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Ba2CoCu2(SO)2

High-Entropy Materials HEA

MP-ID: mp-1078706 · Space group: I4/mmm (#139)

Basic Information

Formula
Ba2CoCu2(SO)2
MP-ID
mp-1078706
Elements
5
Sites
9
Density
5.8284
g/cm³
Volume
158.64
ų
Cell a
10.2810
Å
Cell b
10.2810
Å
Cell c
10.2810
Å
α Angle
157.53
°
β Angle
157.53
°
γ Angle
31.99
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
22.65 3.9266 24.5 (1,0,-1)
26.03 3.4232 4.7 (2,1,-2)
27.07 3.2943 11.6 (3,3,-3)
31.58 2.8330 16.9 (1,-1,0)
31.80 2.8140 100.0 (3,2,-3)
32.89 2.7233 29.1 (2,0,-1)
36.36 2.4708 5.6 (4,4,-4)
36.56 2.4577 48.8 (3,1,-2)
39.02 2.3081 10.9 (4,3,-4)
45.27 2.0032 39.6 (1,-1,1)
45.91 1.9766 3.4 (5,5,-5)
47.19 1.9259 6.3 (5,4,-5)
48.91 1.8621 2.9 (5,3,-4)
51.19 1.7844 5.9 (2,-1,-1)
52.96 1.7290 1.5 (3,0,-2)
53.54 1.7116 7.7 (4,2,-4)
55.81 1.6472 5.1 (6,6,-6)
56.09 1.6396 1.9 (6,5,-6)
56.38 1.6319 37.1 (4,1,-3)
56.79 1.6210 26.3 (6,4,-5)
59.40 1.5560 4.9 (5,3,-5)
61.27 1.5129 5.6 (5,2,-4)
65.95 1.4165 12.1 (2,-2,0)
66.19 1.4119 1.6 (7,7,-7)
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Energy Properties

Formation Energy/atom
-1.48631
eV/atom
Energy/atom
-5.63526
eV/atom
Energy above Hull
0.1926
eV/atom
Uncorrected Energy
-5.1888
eV/atom
Volume/atom
17.63
ų
c/a Ratio
1.0000

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
2.7984
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.017640
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ba · 0.222
Element Family
Alkali-AlkEarth
Solute Fraction
0.778
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.5811
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
13.1452
J/mol·K
Ω Parameter
4.4945
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
42.233%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8862
smaller = more stable mixing
VEC
6.111
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.395
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9824
SS Former
0
Phase Tendency
IM

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1078706
Reference Citation

The crystal structure and related material properties of Ba2CoCu2(SO)2 were obtained from the Materials Project database (MP-ID: mp-1078706, 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_Ba2CoCu2(SO)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.28101209
_cell_length_b   10.28101209
_cell_length_c   10.28101209
_cell_angle_alpha   157.52839823
_cell_angle_beta   157.52839823
_cell_angle_gamma   31.99025796
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CoCu2(SO)2
_chemical_formula_sum   'Ba2 Co1 Cu2 S2 O2'
_cell_volume   158.63843390
_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  0.59714200  0.59714200  0.00000000  1.0
  Ba  Ba1  1  0.40285800  0.40285800  0.00000000  1.0
  Co  Co2  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu3  1  0.25000000  0.75000000  0.50000000  1.0
  Cu  Cu4  1  0.75000000  0.25000000  0.50000000  1.0
  S  S5  1  0.81879400  0.81879400  0.00000000  1.0
  S  S6  1  0.18120600  0.18120600  0.00000000  1.0
  O  O7  1  0.50000000  0.00000000  0.50000000  1.0
  O  O8  1  0.00000000  0.50000000  0.50000000  1.0
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