Na4Zr2(SiO4)3

Elasticity Data ELA

MP-ID: mp-6150 · Space group: R-3c (#167)

Materials Project API

Basic Information

Formula

Na4Zr2(SiO4)3

MP-ID

mp-6150

Elements

Sites

Density

3.2546

g/cm³

Volume

561.90

Å³

Cell a

9.1999

Cell b

9.1999

Cell c

9.1999

α Angle

60.91

β Angle

60.91

γ Angle

60.91

Space Group

R-3c

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Trigonal R

Stability

Yes

Packing Fraction

0.7400

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
13.52	6.5489	12.3	(1,1,0)
19.03	4.6631	65.3	(1,0,-1)
19.30	4.5991	52.7	(2,1,1)
19.30	4.5991	26.3	(1,1,2)
22.49	3.9541	19.6	(2,1,0)
23.86	3.7298	1.3	(2,2,2)
27.23	3.2745	32.3	(2,2,0)
29.53	3.0247	17.2	(2,0,-1)
30.70	2.9127	100.0	(3,2,1)
33.28	2.6923	66.1	(2,-1,-1)
33.44	2.6798	12.8	(3,1,0)
33.44	2.6798	6.4	(1,0,3)
38.62	2.3316	1.7	(2,0,-2)
39.18	2.2995	7.8	(4,2,2)
40.47	2.2290	1.5	(2,1,-2)
40.54	2.2254	10.2	(3,1,-1)
41.36	2.1830	1.4	(4,1,1)
41.89	2.1566	3.1	(4,3,3)
43.52	2.0796	15.0	(3,2,-1)
43.90	2.0624	20.2	(4,3,1)
45.27	2.0032	2.9	(4,1,0)
45.27	2.0032	1.4	(1,0,4)
45.66	1.9871	2.3	(2,2,-2)
45.90	1.9771	37.0	(4,2,0)

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Energy Properties

Formation Energy/atom

-3.11701

eV/atom

Energy/atom

-7.78910

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-7.3965

eV/atom

Volume/atom

13.38

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

4.321

Direct Gap

Yes

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0034

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

K_VRH

91.312

GPa

G_VRH

47.588

GPa

Young's Modulus E

121.634

GPa

Poisson Ratio ν

0.278

Pugh Ratio K/G

1.919

Vickers Hardness Est.

5.938

GPa

Ductility

Brittle

Anisotropy

1.154

Lame λ

59.587

GPa

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

0.143

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.1540

Homogeneous Poisson ν

0.2780

Debye Temperature

616.1

Sound Velocity

4,259.4

m/s

Homogeneity

0.2780

Related Tasks

Related computation task IDs (3)

aaabokvv aaaduxav aaaedein

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-6150

Reference Citation

The crystal structure and related material properties of Na4Zr2(SiO4)3 were obtained from the Materials Project database (MP-ID: mp-6150, 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

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Raw CIF Data

# generated using pymatgen
data_Na4Zr2(SiO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.19988064
_cell_length_b   9.19988064
_cell_length_c   9.19987979
_cell_angle_alpha   60.91103785
_cell_angle_beta   60.91103785
_cell_angle_gamma   60.91103805
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na4Zr2(SiO4)3
_chemical_formula_sum   'Na8 Zr4 Si6 O24'
_cell_volume   561.89961711
_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  0.00000000  0.00000000  0.00000000  1.0
  Na  Na1  1  0.38224300  0.11775700  0.75000000  1.0
  Na  Na2  1  0.11775700  0.75000000  0.38224300  1.0
  Na  Na3  1  0.75000000  0.38224300  0.11775700  1.0
  Na  Na4  1  0.25000000  0.61775700  0.88224300  1.0
  Na  Na5  1  0.88224300  0.25000000  0.61775700  1.0
  Na  Na6  1  0.50000000  0.50000000  0.50000000  1.0
  Na  Na7  1  0.61775700  0.88224300  0.25000000  1.0
  Zr  Zr8  1  0.35351200  0.35351200  0.35351200  1.0
  Zr  Zr9  1  0.85351200  0.85351200  0.85351200  1.0
  Zr  Zr10  1  0.64648800  0.64648800  0.64648800  1.0
  Zr  Zr11  1  0.14648800  0.14648800  0.14648800  1.0
  Si  Si12  1  0.95301300  0.54698700  0.25000000  1.0
  Si  Si13  1  0.75000000  0.04698700  0.45301300  1.0
  Si  Si14  1  0.25000000  0.95301300  0.54698700  1.0
  Si  Si15  1  0.04698700  0.45301300  0.75000000  1.0
  Si  Si16  1  0.45301300  0.75000000  0.04698700  1.0
  Si  Si17  1  0.54698700  0.25000000  0.95301300  1.0
  O  O18  1  0.70470300  0.87729900  0.49012300  1.0
  O  O19  1  0.49012300  0.70470300  0.87729900  1.0
  O  O20  1  0.87729900  0.49012300  0.70470300  1.0
  O  O21  1  0.79529700  0.00987700  0.62270100  1.0
  O  O22  1  0.62270100  0.79529700  0.00987700  1.0
  O  O23  1  0.00987700  0.62270100  0.79529700  1.0
  O  O24  1  0.29529700  0.12270100  0.50987700  1.0
  O  O25  1  0.50987700  0.29529700  0.12270100  1.0
  O  O26  1  0.12270100  0.50987700  0.29529700  1.0
  O  O27  1  0.20470300  0.99012300  0.37729900  1.0
  O  O28  1  0.37729900  0.20470300  0.99012300  1.0
  O  O29  1  0.99012300  0.37729900  0.20470300  1.0
  O  O30  1  0.41698400  0.76907800  0.56503700  1.0
  O  O31  1  0.56503700  0.41698400  0.76907800  1.0
  O  O32  1  0.76907800  0.56503700  0.41698400  1.0
  O  O33  1  0.08301600  0.93496300  0.73092200  1.0
  O  O34  1  0.73092200  0.08301600  0.93496300  1.0
  O  O35  1  0.93496300  0.73092200  0.08301600  1.0
  O  O36  1  0.06503700  0.26907800  0.91698400  1.0
  O  O37  1  0.26907800  0.91698400  0.06503700  1.0
  O  O38  1  0.91698400  0.06503700  0.26907800  1.0
  O  O39  1  0.23092200  0.43496300  0.58301600  1.0
  O  O40  1  0.43496300  0.58301600  0.23092200  1.0
  O  O41  1  0.58301600  0.23092200  0.43496300  1.0

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