Navigation

HEAS Data Platform · Materials Science Database

NaCl

Elasticity Data ELA

MP-ID: mp-22862 · Space group: Fm-3m (#225)

Basic Information

Formula
NaCl
MP-ID
mp-22862
Elements
2
Sites
2
Density
2.2246
g/cm³
Volume
43.63
ų
Cell a
3.9514
Å
Cell b
3.9514
Å
Cell c
3.9514
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
Cubic F
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 20)
2θd (Å)Ihkl
27.65 3.2263 4.0 (1,0,0)
27.65 3.2263 4.0 (0,1,0)
32.03 2.7941 100.0 (1,1,0)
45.93 1.9757 10.9 (2,1,1)
45.93 1.9757 43.6 (1,0,-1)
45.93 1.9757 10.9 (0,1,-1)
54.46 1.6849 1.1 (2,2,1)
57.10 1.6132 10.5 (2,0,0)
57.10 1.6132 5.3 (0,2,0)
57.10 1.6132 5.3 (0,0,2)
66.98 1.3970 9.3 (2,2,0)
76.19 1.2495 4.1 (3,2,1)
76.19 1.2495 6.2 (2,-1,1)
76.19 1.2495 10.3 (2,3,1)
76.19 1.2495 4.1 (1,2,-1)
85.04 1.1407 6.1 (3,1,0)
85.04 1.1407 3.0 (2,-1,-1)
85.04 1.1407 1.5 (0,3,1)
85.04 1.1407 6.1 (1,-2,1)
85.04 1.1407 1.5 (1,1,-2)
Get direct link

Energy Properties

Formation Energy/atom
-2.10002
eV/atom
Energy/atom
-3.69515
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-6.8967
eV/atom
Volume/atom
21.81
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
5.004
eV
Direct Gap
Yes
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
23.770
GPa
GVRH
14.298
GPa
Young's Modulus E
35.730
GPa
Poisson Ratio ν
0.249
Pugh Ratio K/G
1.662
Vickers Hardness Est.
2.231
GPa
Ductility
Ductile
Anisotropy
0.162
Lame λ
14.238
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Na · 0.500
Element Family
Alkali-AlkEarth
Solute Fraction
0.500
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1620
Homogeneous Poisson ν
0.2490
Debye Temperature
409.2
K
Sound Velocity
2,814.4
m/s
Homogeneity
0.2490

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-22862
Reference Citation

The crystal structure and related material properties of NaCl were obtained from the Materials Project database (MP-ID: mp-22862, 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_NaCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.95140292
_cell_length_b   3.95140217
_cell_length_c   3.95140200
_cell_angle_alpha   59.99998470
_cell_angle_beta   59.99999098
_cell_angle_gamma   59.99999738
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCl
_chemical_formula_sum   'Na1 Cl1'
_cell_volume   43.62532547
_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
  Cl  Cl1  1  0.50000000  0.50000000  0.50000000  1.0
Get direct link