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Sr3LaCu2HgBiO10

High-Entropy Materials HEA

MP-ID: mp-1173247 · Space group: P1 (#1)

Basic Information

Formula
Sr3LaCu2HgBiO10
MP-ID
mp-1173247
Elements
6
Sites
18
Density
7.0181
g/cm³
Volume
259.90
ų
Cell a
3.8285
Å
Cell b
7.7402
Å
Cell c
9.5916
Å
α Angle
66.12
°
β Angle
90.05
°
γ Angle
89.80
°
Space Group
P1
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
10.09 8.7705 19.5 (0,0,1)
12.49 7.0852 4.8 (0,1,1)
12.51 7.0776 1.4 (0,1,0)
19.01 4.6688 2.1 (0,1,2)
19.04 4.6622 1.0 (0,1,-1)
20.25 4.3853 23.0 (0,0,2)
22.98 3.8701 9.1 (0,2,1)
23.23 3.8284 8.3 (1,0,0)
25.14 3.5426 28.4 (0,2,2)
25.17 3.5388 29.4 (0,2,0)
25.36 3.5118 28.1 (1,0,-1)
25.41 3.5056 25.0 (1,0,1)
26.42 3.3732 1.2 (1,1,0)
26.44 3.3713 1.7 (1,1,1)
27.94 3.1936 1.4 (0,1,-2)
30.19 2.9602 1.2 (1,-1,-2)
30.27 2.9529 1.2 (1,-1,1)
30.58 2.9235 38.1 (0,0,3)
30.79 2.9038 77.6 (0,2,3)
30.84 2.8996 78.1 (0,2,-1)
30.97 2.8875 73.5 (1,0,-2)
31.05 2.8806 74.1 (1,0,2)
32.85 2.7264 100.0 (1,2,1)
32.97 2.7170 99.5 (1,-2,-1)
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Energy Properties

Formation Energy/atom
-2.20235
eV/atom
Energy/atom
-6.19630
eV/atom
Energy above Hull
0.0272
eV/atom
Uncorrected Energy
-5.8146
eV/atom
Volume/atom
14.44
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0002
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.556
Element Family
Metalloid-Nonmetal
Solute Fraction
0.444
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3510
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.2325
J/mol·K
Ω Parameter
3.8763
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
53.554%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0309
smaller = more stable mixing
VEC
4.889
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.350
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7540
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1173247
Reference Citation

The crystal structure and related material properties of Sr3LaCu2HgBiO10 were obtained from the Materials Project database (MP-ID: mp-1173247, 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_Sr3LaCu2HgBiO10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.82846519
_cell_length_b   7.74024454
_cell_length_c   9.59161012
_cell_angle_alpha   66.12025687
_cell_angle_beta   90.04643004
_cell_angle_gamma   89.80225043
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr3LaCu2HgBiO10
_chemical_formula_sum   'Sr3 La1 Cu2 Hg1 Bi1 O10'
_cell_volume   259.89738291
_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
  Sr  Sr0  1  0.49667900  0.10422400  0.29769000  1.0
  Sr  Sr1  1  0.49816500  0.60132200  0.29362900  1.0
  Sr  Sr2  1  0.49741200  0.89840200  0.69827400  1.0
  La  La3  1  0.49985700  0.40159800  0.69836900  1.0
  Cu  Cu4  1  0.99790900  0.24552900  0.50795100  1.0
  Cu  Cu5  1  0.99757600  0.75457900  0.49356900  1.0
  Hg  Hg6  1  0.99532800  0.49743000  0.00369200  1.0
  Bi  Bi7  1  0.95766600  0.99654700  0.99984000  1.0
  O  O8  1  0.00356600  0.39395000  0.23560000  1.0
  O  O9  1  0.99681300  0.49327300  0.51614700  1.0
  O  O10  1  0.00096600  0.87543700  0.24569600  1.0
  O  O11  1  0.99639600  0.00319400  0.49404600  1.0
  O  O12  1  0.53382800  0.19345900  0.98888300  1.0
  O  O13  1  0.49802500  0.25158500  0.51014400  1.0
  O  O14  1  0.49758000  0.74331200  0.50153500  1.0
  O  O15  1  0.52434400  0.81867600  0.99488500  1.0
  O  O16  1  0.00311900  0.13296800  0.74908300  1.0
  O  O17  1  0.00476900  0.59451600  0.77096600  1.0
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