Navigation

HEAS Data Platform · Materials Science Database

Na2PRuCO7

High-Entropy Materials HEA

MP-ID: mp-767408 · Space group: P2_1/m (#11)

Basic Information

Formula
Na2PRuCO7
MP-ID
mp-767408
Elements
5
Sites
24
Density
3.1909
g/cm³
Volume
314.36
ų
Cell a
6.5604
Å
Cell b
5.2476
Å
Cell c
9.1332
Å
α Angle
88.82
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_1/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic 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
9.69 9.1312 100.0 (0,0,1)
16.64 5.3279 61.4 (1,0,1)
19.34 4.5900 14.1 (0,1,1)
19.44 4.5656 8.4 (0,0,2)
19.69 4.5092 19.1 (0,1,-1)
21.69 4.0974 36.5 (1,1,0)
23.74 3.7474 3.5 (1,0,2)
23.95 3.7161 5.3 (1,1,-1)
25.60 3.4797 36.5 (0,1,2)
26.14 3.4096 15.5 (0,1,-2)
27.19 3.2802 31.8 (2,0,0)
28.92 3.0871 8.5 (2,0,1)
29.34 3.0437 7.2 (0,0,3)
29.53 3.0254 10.2 (1,1,-2)
33.58 2.6688 20.9 (2,1,1)
33.64 2.6639 7.1 (2,0,2)
33.74 2.6566 8.3 (0,1,3)
33.79 2.6526 20.7 (2,1,-1)
34.18 2.6233 25.6 (0,2,0)
34.37 2.6096 1.0 (0,1,-3)
35.41 2.5351 8.1 (0,2,1)
35.81 2.5076 1.2 (0,2,-1)
36.49 2.4624 2.3 (1,1,3)
37.08 2.4248 18.1 (1,1,-3)
Get direct link

Energy Properties

Formation Energy/atom
-2.06631
eV/atom
Energy/atom
-7.16964
eV/atom
Energy above Hull
0.0594
eV/atom
Uncorrected Energy
-6.7689
eV/atom
Volume/atom
13.10
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
2.0016
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.006370
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.583
Element Family
Metalloid-Nonmetal
Solute Fraction
0.417
Interstitial Fraction
0.167

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2343
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.2617
J/mol·K
Ω Parameter
0.6032
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
51.280%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9404
smaller = more stable mixing
VEC
3.917
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-11.161
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7669
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (3)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-767408
Reference Citation

The crystal structure and related material properties of Na2PRuCO7 were obtained from the Materials Project database (MP-ID: mp-767408, 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_Na2PRuCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.56041200
_cell_length_b   5.24760400
_cell_length_c   9.13315469
_cell_angle_alpha   88.82187599
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2PRuCO7
_chemical_formula_sum   'Na4 P2 Ru2 C2 O14'
_cell_volume   314.35557400
_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
  Na  Na0  1  0.99533800  0.76376700  0.76171100  1.0
  Na  Na1  1  0.50466200  0.76376700  0.76171100  1.0
  Na  Na2  1  0.49533800  0.23623300  0.23828900  1.0
  Na  Na3  1  0.00466200  0.23623300  0.23828900  1.0
  P  P4  1  0.75000000  0.29141300  0.57720800  1.0
  P  P5  1  0.25000000  0.70858700  0.42279200  1.0
  Ru  Ru6  1  0.25000000  0.21842500  0.65480300  1.0
  Ru  Ru7  1  0.75000000  0.78157500  0.34519700  1.0
  C  C8  1  0.25000000  0.27512200  0.92826600  1.0
  C  C9  1  0.75000000  0.72487800  0.07173400  1.0
  O  O10  1  0.75000000  0.70997100  0.93529000  1.0
  O  O11  1  0.25000000  0.05608600  0.85871300  1.0
  O  O12  1  0.25000000  0.47204300  0.83484400  1.0
  O  O13  1  0.93821500  0.20869100  0.67032300  1.0
  O  O14  1  0.56178500  0.20869100  0.67032300  1.0
  O  O15  1  0.25000000  0.84133800  0.57313700  1.0
  O  O16  1  0.75000000  0.58745300  0.55402600  1.0
  O  O17  1  0.25000000  0.41254700  0.44597400  1.0
  O  O18  1  0.75000000  0.15866200  0.42686300  1.0
  O  O19  1  0.43821500  0.79130900  0.32967700  1.0
  O  O20  1  0.06178500  0.79130900  0.32967700  1.0
  O  O21  1  0.75000000  0.52795700  0.16515600  1.0
  O  O22  1  0.75000000  0.94391400  0.14128700  1.0
  O  O23  1  0.25000000  0.29002900  0.06471000  1.0
Get direct link