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Sr5Nd5Cu(NiO5)4

High-Entropy Materials HEA

MP-ID: mp-694919 · Space group: P1 (#1)

Basic Information

Formula
Sr5Nd5Cu(NiO5)4
MP-ID
mp-694919
Elements
5
Sites
35
Density
6.2421
g/cm³
Volume
472.89
ų
Cell a
3.8414
Å
Cell b
6.8455
Å
Cell c
18.8462
Å
α Angle
84.21
°
β Angle
84.55
°
γ Angle
74.04
°
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
4.72 18.7038 21.9 (0,0,1)
9.46 9.3519 3.4 (0,0,2)
13.49 6.5617 12.6 (0,1,0)
13.95 6.3486 15.2 (0,1,1)
14.21 6.2346 2.7 (0,0,3)
14.65 6.0459 2.0 (0,1,-1)
15.88 5.5803 9.9 (0,1,2)
18.98 4.6759 6.5 (0,0,4)
20.40 4.3531 1.8 (0,1,-3)
23.79 3.7408 5.0 (0,0,5)
24.16 3.6842 9.8 (1,0,0)
24.22 3.6747 19.0 (0,1,-4)
24.26 3.6691 14.0 (1,1,1)
24.29 3.6639 1.7 (1,0,1)
24.33 3.6580 1.4 (1,1,0)
24.96 3.5676 5.5 (1,0,-1)
25.12 3.5456 2.1 (1,1,2)
28.11 3.1743 25.9 (0,2,2)
28.64 3.1173 4.9 (0,0,6)
29.00 3.0785 1.0 (1,0,-3)
29.55 3.0230 2.0 (0,2,-2)
29.76 3.0016 3.2 (0,2,3)
30.78 2.9050 74.1 (0,1,6)
31.33 2.8550 71.4 (1,-1,-1)
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Energy Properties

Formation Energy/atom
-2.46353
eV/atom
Energy/atom
-6.99158
eV/atom
Energy above Hull
0.1651
eV/atom
Uncorrected Energy
-6.4355
eV/atom
Volume/atom
13.51
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
5.3386
μB
Mag. Ordering
FiM
Mag. Sites
5
Magnetization/Volume
0.011290
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2252
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.1865
J/mol·K
Ω Parameter
2.7101
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
54.538%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0775
smaller = more stable mixing
VEC
4.457
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.266
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7613
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-694919
Reference Citation

The crystal structure and related material properties of Sr5Nd5Cu(NiO5)4 were obtained from the Materials Project database (MP-ID: mp-694919, 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_Sr5Nd5Cu(NiO5)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.84136300
_cell_length_b   6.84553443
_cell_length_c   18.84620767
_cell_angle_alpha   84.21113334
_cell_angle_beta   84.55308625
_cell_angle_gamma   74.04360050
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr5Nd5Cu(NiO5)4
_chemical_formula_sum   'Sr5 Nd5 Cu1 Ni4 O20'
_cell_volume   472.88804718
_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  0.34901600  0.75679500  0.52786500  1.0
  Sr  Sr1  1  0.37238900  0.54469900  0.72178800  1.0
  Sr  Sr2  1  0.39586000  0.32487800  0.91130700  1.0
  Sr  Sr3  1  0.57985900  0.65153000  0.08381000  1.0
  Sr  Sr4  1  0.62288300  0.45320900  0.27611400  1.0
  Nd  Nd5  1  0.33093800  0.15196400  0.14107600  1.0
  Nd  Nd6  1  0.34570100  0.95113500  0.33364500  1.0
  Nd  Nd7  1  0.62811500  0.25999000  0.46931200  1.0
  Nd  Nd8  1  0.67461100  0.83055700  0.85910200  1.0
  Nd  Nd9  1  0.64030200  0.05296900  0.66346200  1.0
  Cu  Cu10  1  0.98898300  0.99600800  0.00187900  1.0
  Ni  Ni11  1  0.97991100  0.80082600  0.20372000  1.0
  Ni  Ni12  1  0.98519100  0.60797500  0.40147600  1.0
  Ni  Ni13  1  0.99309800  0.40527400  0.59732900  1.0
  Ni  Ni14  1  0.01963000  0.18443900  0.79602100  1.0
  O  O15  1  0.95205600  0.95478300  0.10181200  1.0
  O  O16  1  0.97393200  0.72103200  0.30589100  1.0
  O  O17  1  0.99287400  0.49964500  0.49777100  1.0
  O  O18  1  0.02182400  0.26758300  0.69221000  1.0
  O  O19  1  0.03267400  0.04798300  0.90149800  1.0
  O  O20  1  0.17088800  0.44492000  0.02926300  1.0
  O  O21  1  0.81921400  0.11070000  0.23199900  1.0
  O  O22  1  0.81345500  0.93025300  0.42592300  1.0
  O  O23  1  0.82170500  0.71616700  0.63361400  1.0
  O  O24  1  0.84891500  0.49319200  0.82945400  1.0
  O  O25  1  0.48398700  0.00175900  0.00530900  1.0
  O  O26  1  0.47036900  0.82028700  0.20545900  1.0
  O  O27  1  0.48571800  0.60722000  0.40130500  1.0
  O  O28  1  0.50245700  0.38794100  0.59432300  1.0
  O  O29  1  0.53235300  0.16285700  0.79061300  1.0
  O  O30  1  0.15170100  0.48760800  0.17643200  1.0
  O  O31  1  0.15944900  0.28351300  0.37510600  1.0
  O  O32  1  0.15071000  0.10384200  0.56279200  1.0
  O  O33  1  0.18807600  0.86987900  0.77587000  1.0
  O  O34  1  0.02115800  0.61658700  0.97545000  1.0
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