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NaCl3

Traditional Materials TRA

MP-ID: mp-1078558 · Space group: Pm-3n (#223)

Basic Information

Formula
NaCl3
MP-ID
mp-1078558
Elements
2
Sites
8
Density
2.5443
g/cm³
Volume
168.84
ų
Cell a
5.5270
Å
Cell b
5.5270
Å
Cell c
5.5270
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm-3n
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
Cubic 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 11)
2θd (Å)Ihkl
22.75 3.9082 5.9 (1,1,0)
32.40 2.7635 25.3 (2,0,0)
36.35 2.4718 100.0 (2,1,0)
39.96 2.2564 53.6 (2,1,1)
57.79 1.5955 9.3 (2,2,2)
60.39 1.5329 18.6 (3,2,0)
62.92 1.4772 23.9 (3,2,1)
67.83 1.3818 11.0 (4,0,0)
77.19 1.2359 6.2 (4,2,0)
79.46 1.2061 16.4 (4,2,1)
81.72 1.1784 5.3 (3,3,2)
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Energy Properties

Formation Energy/atom
-1.04682
eV/atom
Energy/atom
-2.76865
eV/atom
Energy above Hull
0.2400
eV/atom
Uncorrected Energy
-2.3082
eV/atom
Volume/atom
21.10
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0108
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000060
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cl · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.481
Family
Binary Alloy
Matrix Element
Cl · 0.750

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1078558
Reference Citation

The crystal structure and related material properties of NaCl3 were obtained from the Materials Project database (MP-ID: mp-1078558, 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_NaCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52700500
_cell_length_b   5.52700500
_cell_length_c   5.52700500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCl3
_chemical_formula_sum   'Na2 Cl6'
_cell_volume   168.83775640
_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  0.50000000  0.50000000  0.50000000  1.0
  Na  Na1  1  0.00000000  0.00000000  0.00000000  1.0
  Cl  Cl2  1  0.50000000  0.00000000  0.75000000  1.0
  Cl  Cl3  1  0.00000000  0.25000000  0.50000000  1.0
  Cl  Cl4  1  0.75000000  0.50000000  0.00000000  1.0
  Cl  Cl5  1  0.50000000  0.00000000  0.25000000  1.0
  Cl  Cl6  1  0.00000000  0.75000000  0.50000000  1.0
  Cl  Cl7  1  0.25000000  0.50000000  0.00000000  1.0
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