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SrCu2(BO3)2

High-Entropy Materials HEA

MP-ID: mp-6602 · Space group: I-42m (#121)

Basic Information

Formula
SrCu2(BO3)2
MP-ID
mp-6602
Elements
4
Sites
22
Density
3.9066
g/cm³
Volume
282.52
ų
Cell a
7.2800
Å
Cell b
7.2800
Å
Cell c
7.2800
Å
α Angle
102.75
°
β Angle
102.75
°
γ Angle
123.95
°
Space Group
I-42m
Point Group
-42m
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
16.22 5.4655 6.8 (1,0,-1)
19.53 4.5442 25.5 (1,-1,1)
25.49 3.4942 47.7 (2,-1,-1)
26.05 3.4204 34.7 (1,1,-1)
27.76 3.2132 29.0 (2,-2,0)
29.59 3.0194 100.0 (1,1,-2)
31.12 2.8740 46.4 (2,-2,1)
32.77 2.7328 28.3 (2,0,-2)
38.05 2.3652 21.4 (3,-2,-1)
38.44 2.3419 7.7 (3,-1,-1)
39.67 2.2721 8.8 (2,-2,2)
40.80 2.2117 5.1 (2,1,-2)
41.02 2.2004 9.9 (2,0,-3)
42.19 2.1422 5.8 (3,-3,0)
43.12 2.0980 3.8 (3,-2,-2)
44.59 2.0322 6.5 (3,-3,1)
45.62 1.9887 9.5 (2,1,-3)
48.08 1.8926 65.7 (3,-1,-3)
50.07 1.8219 1.1 (3,0,-3)
50.26 1.8155 5.9 (1,1,-4)
51.26 1.7824 33.2 (3,-3,2)
52.37 1.7471 14.2 (4,-2,-2)
53.59 1.7102 14.0 (2,2,-2)
54.25 1.6910 7.1 (4,-1,-2)
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Energy Properties

Formation Energy/atom
-2.28686
eV/atom
Energy/atom
-7.09935
eV/atom
Energy above Hull
0.0434
eV/atom
Uncorrected Energy
-6.7246
eV/atom
Volume/atom
12.84
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
3.9996
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.014160
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.545
Element Family
Metalloid-Nonmetal
Solute Fraction
0.455
Interstitial Fraction
0.182

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1685
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.7151
J/mol·K
Ω Parameter
5.4468
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
47.543%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8788
smaller = more stable mixing
VEC
4.909
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.426
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8429
SS Former
0
Phase Tendency
IM

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-6602
Reference Citation

The crystal structure and related material properties of SrCu2(BO3)2 were obtained from the Materials Project database (MP-ID: mp-6602, 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_SrCu2(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.27998548
_cell_length_b   7.27998548
_cell_length_c   7.27998548
_cell_angle_alpha   102.75272941
_cell_angle_beta   102.75272941
_cell_angle_gamma   123.95296916
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCu2(BO3)2
_chemical_formula_sum   'Sr2 Cu4 B4 O12'
_cell_volume   282.51798530
_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
  Sr  Sr0  1  0.50000000  0.00000000  0.50000000  1.0
  Sr  Sr1  1  0.00000000  0.50000000  0.50000000  1.0
  Cu  Cu2  1  0.15818900  0.15818900  0.77137000  1.0
  Cu  Cu3  1  0.61318000  0.84181100  0.00000000  1.0
  Cu  Cu4  1  0.84181100  0.61318000  0.00000000  1.0
  Cu  Cu5  1  0.38682000  0.38682000  0.22863000  1.0
  B  B6  1  0.05212100  0.46038300  0.00000000  1.0
  B  B7  1  0.94787900  0.94787900  0.40826200  1.0
  B  B8  1  0.46038300  0.05212100  0.00000000  1.0
  B  B9  1  0.53961700  0.53961700  0.59173800  1.0
  O  O10  1  0.92708700  0.10900700  0.52521800  1.0
  O  O11  1  0.59813100  0.07291300  0.18192000  1.0
  O  O12  1  0.41621100  0.89099300  0.81808000  1.0
  O  O13  1  0.10900700  0.92708700  0.52521800  1.0
  O  O14  1  0.07291300  0.59813100  0.18192000  1.0
  O  O15  1  0.40186900  0.58378900  0.47478200  1.0
  O  O16  1  0.61955000  0.61955000  0.80274300  1.0
  O  O17  1  0.18319300  0.38045000  0.00000000  1.0
  O  O18  1  0.38045000  0.18319300  0.00000000  1.0
  O  O19  1  0.81680700  0.81680700  0.19725700  1.0
  O  O20  1  0.58378900  0.40186900  0.47478200  1.0
  O  O21  1  0.89099300  0.41621100  0.81808000  1.0
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