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Na3CoSiBO7

High-Entropy Materials HEA

MP-ID: mp-756360 · Space group: P2_1/m (#11)

Basic Information

Formula
Na3CoSiBO7
MP-ID
mp-756360
Elements
5
Sites
26
Density
3.1364
g/cm³
Volume
295.21
ų
Cell a
6.3332
Å
Cell b
5.1994
Å
Cell c
8.9718
Å
α Angle
87.78
°
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
9.87 8.9650 100.0 (0,0,1)
17.14 5.1727 68.7 (1,0,1)
19.41 4.5728 33.5 (0,1,1)
19.81 4.4825 19.6 (0,0,2)
20.08 4.4214 33.3 (0,1,-1)
22.13 4.0168 15.9 (1,1,0)
24.00 3.7074 2.3 (1,1,1)
24.33 3.6588 10.8 (1,0,2)
24.56 3.6253 9.1 (1,1,-1)
25.74 3.4610 30.7 (0,1,2)
26.77 3.3306 8.8 (0,1,-2)
28.18 3.1666 78.3 (2,0,0)
29.41 3.0371 2.5 (1,1,2)
29.90 2.9883 10.5 (0,0,3)
30.32 2.9478 32.7 (1,1,-2)
33.15 2.7026 10.2 (1,0,3)
34.02 2.6350 24.9 (0,1,3)
34.45 2.6034 49.5 (2,1,1)
34.53 2.5978 70.2 (0,2,0)
34.68 2.5864 41.5 (2,0,2)
34.85 2.5745 41.9 (2,1,-1)
35.22 2.5481 2.2 (0,1,-3)
35.61 2.5214 9.6 (0,2,1)
38.07 2.3639 28.6 (1,1,-3)
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Energy Properties

Formation Energy/atom
-2.25662
eV/atom
Energy/atom
-6.71039
eV/atom
Energy above Hull
0.0602
eV/atom
Uncorrected Energy
-6.2145
eV/atom
Volume/atom
11.35
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
1.9951
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.006760
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.538
Element Family
Metalloid-Nonmetal
Solute Fraction
0.462
Interstitial Fraction
0.154

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2636
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.5058
J/mol·K
Ω Parameter
0.8077
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
51.044%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0573
smaller = more stable mixing
VEC
3.615
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-7.304
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7851
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-756360
Reference Citation

The crystal structure and related material properties of Na3CoSiBO7 were obtained from the Materials Project database (MP-ID: mp-756360, 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_Na3CoSiBO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.33323400
_cell_length_b   5.19941300
_cell_length_c   8.97177425
_cell_angle_alpha   87.77694616
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3CoSiBO7
_chemical_formula_sum   'Na6 Co2 Si2 B2 O14'
_cell_volume   295.21009869
_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  0.75000000  0.23694000  0.91765600  1.0
  Na  Na1  1  0.99158000  0.74813400  0.73752000  1.0
  Na  Na2  1  0.50842000  0.74813400  0.73752000  1.0
  Na  Na3  1  0.49158000  0.25186600  0.26248000  1.0
  Na  Na4  1  0.00842000  0.25186600  0.26248000  1.0
  Na  Na5  1  0.25000000  0.76306000  0.08234400  1.0
  Co  Co6  1  0.25000000  0.21326200  0.66846400  1.0
  Co  Co7  1  0.75000000  0.78673800  0.33153600  1.0
  Si  Si8  1  0.75000000  0.28613500  0.56871500  1.0
  Si  Si9  1  0.25000000  0.71386500  0.43128500  1.0
  B  B10  1  0.25000000  0.26775200  0.93097600  1.0
  B  B11  1  0.75000000  0.73224800  0.06902400  1.0
  O  O12  1  0.75000000  0.70114900  0.92206700  1.0
  O  O13  1  0.25000000  0.03251300  0.86161600  1.0
  O  O14  1  0.25000000  0.46469900  0.82031500  1.0
  O  O15  1  0.94990700  0.22038100  0.68409500  1.0
  O  O16  1  0.55009300  0.22038100  0.68409500  1.0
  O  O17  1  0.75000000  0.59600400  0.52251900  1.0
  O  O18  1  0.25000000  0.88828000  0.57690600  1.0
  O  O19  1  0.75000000  0.11172000  0.42309400  1.0
  O  O20  1  0.25000000  0.40399600  0.47748100  1.0
  O  O21  1  0.44990700  0.77961900  0.31590500  1.0
  O  O22  1  0.05009300  0.77961900  0.31590500  1.0
  O  O23  1  0.75000000  0.53530100  0.17968500  1.0
  O  O24  1  0.75000000  0.96748700  0.13838400  1.0
  O  O25  1  0.25000000  0.29885100  0.07793300  1.0
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