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NaFe2(SiO3)4

High-Entropy Materials HEA

MP-ID: mp-755636 · Space group: C2 (#5)

Basic Information

Formula
NaFe2(SiO3)4
MP-ID
mp-755636
Elements
4
Sites
19
Density
3.3092
g/cm³
Volume
220.30
ų
Cell a
6.5931
Å
Cell b
6.5935
Å
Cell c
5.3593
Å
α Angle
76.66
°
β Angle
103.34
°
γ Angle
95.75
°
Space Group
C2
Point Group
2
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
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
13.82 6.4076 57.8 (0,1,0)
13.82 6.4073 57.8 (1,0,0)
17.41 5.0933 5.1 (0,0,1)
19.80 4.4829 45.2 (0,1,1)
19.81 4.4828 45.2 (1,0,-1)
20.08 4.4224 60.7 (1,1,0)
21.50 4.1324 2.3 (1,-1,-1)
24.55 3.6262 19.5 (0,1,-1)
24.55 3.6262 19.5 (1,0,1)
26.70 3.3393 2.2 (1,1,1)
26.70 3.3393 2.2 (1,1,-1)
27.85 3.2038 2.3 (0,2,0)
27.85 3.2037 2.3 (2,0,0)
29.59 3.0194 100.0 (0,2,1)
29.59 3.0193 100.0 (2,0,-1)
30.45 2.9353 2.2 (1,-2,-1)
30.45 2.9352 2.2 (2,-1,-1)
30.57 2.9242 57.1 (1,-2,0)
30.57 2.9241 57.1 (2,-1,0)
31.84 2.8103 4.9 (1,2,0)
31.84 2.8102 4.9 (2,1,0)
34.99 2.5648 20.8 (1,2,1)
34.99 2.5647 20.8 (2,1,-1)
35.01 2.5627 2.3 (0,1,2)
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Energy Properties

Formation Energy/atom
-2.62648
eV/atom
Energy/atom
-7.85588
eV/atom
Energy above Hull
0.0682
eV/atom
Uncorrected Energy
-7.1845
eV/atom
Volume/atom
11.59
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
9.0000
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.040850
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.632
Element Family
Metalloid-Nonmetal
Solute Fraction
0.368
Interstitial Fraction
0.211

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0102
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.3989
J/mol·K
Ω Parameter
1.0906
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
42.516%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8439
smaller = more stable mixing
VEC
4.263
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-4.620
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7287
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-755636
Reference Citation

The crystal structure and related material properties of NaFe2(SiO3)4 were obtained from the Materials Project database (MP-ID: mp-755636, 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_NaFe2(SiO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.59313852
_cell_length_b   6.59344707
_cell_length_c   5.35926111
_cell_angle_alpha   76.65778069
_cell_angle_beta   103.34164617
_cell_angle_gamma   95.75192479
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaFe2(SiO3)4
_chemical_formula_sum   'Na1 Fe2 Si4 O12'
_cell_volume   220.29737751
_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
  Na  Na0  1  0.70328700  0.70328000  0.75000700  1.0
  Fe  Fe1  1  0.10534100  0.10535500  0.74999000  1.0
  Fe  Fe2  1  0.90263900  0.90266500  0.24998700  1.0
  Si  Si3  1  0.20515400  0.61912000  0.73858800  1.0
  Si  Si4  1  0.37883300  0.79467500  0.23343600  1.0
  Si  Si5  1  0.61913500  0.20516500  0.76141200  1.0
  Si  Si6  1  0.79467500  0.37883800  0.26655700  1.0
  O  O7  1  0.03613400  0.80591400  0.63904200  1.0
  O  O8  1  0.18674000  0.95667600  0.13227200  1.0
  O  O9  1  0.09605100  0.38707900  0.78506400  1.0
  O  O10  1  0.35044500  0.64795200  0.51963400  1.0
  O  O11  1  0.61612600  0.89426800  0.29787400  1.0
  O  O12  1  0.36229800  0.65310500  0.01399200  1.0
  O  O13  1  0.64796100  0.35043500  0.98036100  1.0
  O  O14  1  0.38707700  0.09606100  0.71494000  1.0
  O  O15  1  0.65311200  0.36229000  0.48602100  1.0
  O  O16  1  0.89426900  0.61612600  0.20213000  1.0
  O  O17  1  0.80591400  0.03613600  0.86096100  1.0
  O  O18  1  0.95668900  0.18674100  0.36773100  1.0
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