Na3YCl6

Elasticity Data ELA

MP-ID: mp-675104 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula

Na3YCl6

MP-ID

mp-675104

Elements

Sites

Density

2.3256

g/cm³

Volume

264.61

Å³

Cell a

7.4032

Cell b

7.4032

Cell c

7.4032

α Angle

56.64

β Angle

56.64

γ Angle

56.64

Space Group

R-3

Point Group

-3

Crystal System

Trigonal

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
15.33	5.7808	85.3	(1,0,0)
17.43	5.0890	65.8	(1,1,0)
24.11	3.6919	9.7	(1,1,2)
24.11	3.6919	19.3	(2,1,1)
25.36	3.5118	9.0	(1,0,-1)
28.14	3.1713	11.1	(2,1,2)
28.14	3.1713	5.6	(2,2,1)
28.83	3.0969	4.5	(2,2,2)
29.23	3.0549	100.0	(2,0,1)
29.23	3.0549	12.1	(2,1,0)
29.77	3.0014	3.7	(1,1,-1)
29.77	3.0014	1.9	(1,-1,-1)
35.27	2.5445	24.1	(2,0,2)
35.27	2.5445	12.1	(2,2,0)
38.24	2.3536	5.7	(1,1,3)
38.24	2.3536	11.4	(3,1,1)
38.77	2.3228	27.8	(2,1,3)
38.77	2.3228	39.1	(3,1,2)
38.77	2.3228	16.5	(3,2,1)
39.50	2.2816	7.6	(1,0,-2)
39.50	2.2816	3.8	(2,0,-1)
40.42	2.2317	10.1	(2,1,-1)
41.62	2.1699	1.2	(3,2,3)
43.85	2.0646	2.6	(3,3,3)

Get direct link

Energy Properties

Formation Energy/atom

-2.35564

eV/atom

Energy/atom

-4.51819

eV/atom

Energy above Hull

0.0029

eV/atom

Uncorrected Energy

-9.0278

eV/atom

Volume/atom

26.46

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

5.276

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

20.048

GPa

G_VRH

8.160

GPa

Young's Modulus E

21.555

GPa

Poisson Ratio ν

0.321

Pugh Ratio K/G

2.457

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

0.580

Lame λ

14.608

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cl · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.5800

Homogeneous Poisson ν

0.3210

Debye Temperature

278.5

Sound Velocity

2,097.9

m/s

Homogeneity

0.3210

Related Tasks

Related computation task IDs (4)

aaabogue aaadjupo aaadvclg aaaemewj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-675104

Reference Citation

The crystal structure and related material properties of Na3YCl6 were obtained from the Materials Project database (MP-ID: mp-675104, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Na3YCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.40320113
_cell_length_b   7.40320175
_cell_length_c   7.40320339
_cell_angle_alpha   56.63555295
_cell_angle_beta   56.63554940
_cell_angle_gamma   56.63555583
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3YCl6
_chemical_formula_sum   'Na3 Y1 Cl6'
_cell_volume   264.61187666
_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  0.19925243  0.19925243  0.19925243  1.0
  Na  Na1  1  0.50000000  0.50000000  0.50000000  1.0
  Na  Na2  1  0.80074757  0.80074757  0.80074757  1.0
  Y  Y3  1  -0.00000000  0.00000000  -0.00000000  1.0
  Cl  Cl4  1  0.10935413  0.37269022  0.77804467  1.0
  Cl  Cl5  1  0.37269022  0.77804467  0.10935413  1.0
  Cl  Cl6  1  0.77804467  0.10935413  0.37269022  1.0
  Cl  Cl7  1  0.22195533  0.89064587  0.62730978  1.0
  Cl  Cl8  1  0.62730978  0.22195533  0.89064587  1.0
  Cl  Cl9  1  0.89064587  0.62730978  0.22195533  1.0

Get direct link