Navigation

HEAS Data Platform · Materials Science Database

Na3AlF6

Elasticity Data ELA

MP-ID: mp-676512 · Space group: R-3 (#148)

Basic Information

Formula
Na3AlF6
MP-ID
mp-676512
Elements
3
Sites
10
Density
2.9870
g/cm³
Volume
116.71
ų
Cell a
5.4490
Å
Cell b
5.4490
Å
Cell c
5.4490
Å
α Angle
60.90
°
β Angle
60.90
°
γ Angle
60.90
°
Space Group
R-3
Point Group
-3
Crystal System
Trigonal
Bravais Lattice
Trigonal R
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
19.73 4.4989 49.1 (1,0,0)
22.93 3.8784 35.4 (1,1,0)
32.42 2.7613 40.6 (1,0,-1)
32.88 2.7240 22.3 (1,1,2)
32.88 2.7240 44.5 (2,1,1)
38.44 2.3417 35.1 (1,0,2)
38.44 2.3417 70.2 (2,1,0)
40.08 2.2494 6.9 (0,0,2)
40.08 2.2494 13.8 (2,0,0)
40.84 2.2093 23.4 (2,2,2)
46.85 1.9392 100.0 (2,2,0)
50.99 1.7911 5.9 (1,0,-2)
50.99 1.7911 11.8 (2,0,-1)
51.46 1.7757 1.5 (1,1,3)
51.46 1.7757 3.0 (3,1,1)
51.93 1.7607 10.1 (3,2,2)
52.47 1.7440 5.6 (2,1,-1)
52.47 1.7440 2.8 (2,-1,1)
53.09 1.7251 6.4 (2,1,3)
53.09 1.7251 12.9 (3,2,1)
57.84 1.5943 15.2 (1,1,-2)
57.84 1.5943 30.5 (2,-1,-1)
58.13 1.5870 15.2 (1,0,3)
58.13 1.5870 30.4 (3,1,0)
Get direct link

Energy Properties

Formation Energy/atom
-3.37520
eV/atom
Energy/atom
-5.30102
eV/atom
Energy above Hull
0.0121
eV/atom
Uncorrected Energy
-7.0085
eV/atom
Volume/atom
11.67
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Non-metal
Band Gap
6.561
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
47.494
GPa
GVRH
23.772
GPa
Young's Modulus E
61.119
GPa
Poisson Ratio ν
0.286
Pugh Ratio K/G
1.998
Vickers Hardness Est.
2.680
GPa
Ductility
Brittle
Anisotropy
0.781
Lame λ
31.646
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.7810
Homogeneous Poisson ν
0.2860
Debye Temperature
535.8
K
Sound Velocity
3,145.4
m/s
Homogeneity
0.2860

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-676512
Reference Citation

The crystal structure and related material properties of Na3AlF6 were obtained from the Materials Project database (MP-ID: mp-676512, 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_Na3AlF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44895458
_cell_length_b   5.44895459
_cell_length_c   5.44895541
_cell_angle_alpha   60.89668754
_cell_angle_beta   60.89668748
_cell_angle_gamma   60.89668511
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3AlF6
_chemical_formula_sum   'Na3 Al1 F6'
_cell_volume   116.71185956
_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  0.00000000  -0.00000000  -0.00000000  1.0
  Na  Na1  1  0.26837329  0.26837329  0.26837329  1.0
  Na  Na2  1  0.73162671  0.73162671  0.73162671  1.0
  Al  Al3  1  0.50000000  0.50000000  0.50000000  1.0
  F  F4  1  0.82097948  0.29312811  0.62374722  1.0
  F  F5  1  0.70687189  0.37625278  0.17902052  1.0
  F  F6  1  0.37625278  0.17902052  0.70687189  1.0
  F  F7  1  0.62374722  0.82097948  0.29312811  1.0
  F  F8  1  0.29312811  0.62374722  0.82097948  1.0
  F  F9  1  0.17902052  0.70687189  0.37625278  1.0
Get direct link