Na2Cl

Traditional Materials TRA

MP-ID: mp-1018810 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

Na2Cl

MP-ID

mp-1018810

Elements

Sites

Density

1.6983

g/cm³

Volume

159.24

Å³

Cell a

3.5561

Cell b

3.5561

Cell c

12.5926

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
7.02	12.5926	91.3	(0,0,1)
14.07	6.2963	2.0	(0,0,2)
21.17	4.1975	9.5	(0,0,3)
25.04	3.5561	3.8	(1,0,0)
28.35	3.1481	1.1	(0,0,4)
28.83	3.0964	8.7	(1,0,2)
33.01	2.7133	100.0	(1,0,3)
35.65	2.5185	3.2	(0,0,5)
35.71	2.5145	64.6	(1,1,0)
36.44	2.4659	6.0	(1,1,1)
38.18	2.3572	41.6	(1,0,4)
41.88	2.1571	4.6	(1,1,3)
43.10	2.0988	2.0	(0,0,6)
44.06	2.0553	3.1	(1,0,5)
46.21	1.9647	1.5	(1,1,4)
50.49	1.8075	7.6	(1,0,6)
50.75	1.7989	4.6	(0,0,7)
51.35	1.7795	4.0	(1,1,5)
51.39	1.7780	20.4	(2,0,0)
51.94	1.7606	1.8	(2,0,1)
56.18	1.6372	1.7	(2,0,3)
57.17	1.6113	3.2	(1,1,6)
58.65	1.5741	3.2	(0,0,8)
60.00	1.5419	2.0	(2,1,2)

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Energy Properties

Formation Energy/atom

-1.24890

eV/atom

Energy/atom

-2.75956

eV/atom

Energy above Hull

0.1511

eV/atom

Uncorrected Energy

-2.5549

eV/atom

Volume/atom

26.54

Å³

c/a Ratio

3.5411

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

14.689

GPa

G_VRH

-5.163

GPa

Young's Modulus E

GPa

Poisson Ratio ν

Pugh Ratio K/G

-2.845

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

0.171

Lame λ

18.131

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Na · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.522

Family

Binary Alloy

Matrix Element

Na · 0.667

Related Tasks

Related computation task IDs (5)

aaadbxsp aaadolbm aaadtocm aaaesnrw aaafbnym

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018810

Reference Citation

The crystal structure and related material properties of Na2Cl were obtained from the Materials Project database (MP-ID: mp-1018810, 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

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_Na2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.55608800
_cell_length_b   3.55608800
_cell_length_c   12.59257400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2Cl
_chemical_formula_sum   'Na4 Cl2'
_cell_volume   159.24269206
_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  0.22690300  1.0
  Na  Na1  1  0.00000000  0.00000000  0.77309700  1.0
  Na  Na2  1  0.00000000  0.00000000  0.50000000  1.0
  Na  Na3  1  0.50000000  0.50000000  0.00000000  1.0
  Cl  Cl4  1  0.50000000  0.50000000  0.35917800  1.0
  Cl  Cl5  1  0.50000000  0.50000000  0.64082200  1.0

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