NaCd3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-973166 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

NaCd3

MP-ID

mp-973166

Elements

Sites

Density

6.6477

g/cm³

Volume

179.96

Å³

Cell a

6.3775

Cell b

6.3775

Cell c

5.1077

α Angle

90.00

β Angle

90.00

γ Angle

119.97

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
16.04	5.5248	4.9	(1,0,-1,0)
16.04	5.5248	4.9	(0,1,-1,0)
16.05	5.5222	4.7	(1,-1,0,0)
23.72	3.7505	17.7	(1,0,-1,1)
23.73	3.7497	8.9	(1,-1,0,1)
27.97	3.1902	4.2	(1,1,-2,0)
27.98	3.1887	4.2	(2,-1,-1,0)
27.98	3.1887	4.2	(1,-2,1,0)
32.41	2.7624	23.8	(2,0,-2,0)
32.43	2.7611	12.1	(2,-2,0,0)
35.14	2.5538	38.5	(0,0,0,2)
37.00	2.4298	100.0	(2,0,-2,1)
37.01	2.4289	49.7	(2,-2,0,1)
38.85	2.3181	2.1	(1,0,-1,2)
38.85	2.3180	1.0	(1,-1,0,2)
45.50	1.9937	2.2	(1,1,-2,2)
45.50	1.9933	4.4	(2,-1,-1,2)
47.01	1.9331	3.5	(2,1,-3,1)
47.02	1.9325	1.7	(3,-1,-2,1)
47.02	1.9325	1.7	(1,-3,2,1)
47.03	1.9322	3.4	(3,-2,-1,1)
48.55	1.8752	14.8	(2,0,-2,2)
48.56	1.8748	7.5	(2,-2,0,2)
49.49	1.8416	1.7	(3,0,-3,0)

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Energy Properties

Formation Energy/atom

-0.04266

eV/atom

Energy/atom

-1.09810

eV/atom

Energy above Hull

0.0023

eV/atom

Uncorrected Energy

-16.0493

eV/atom

Volume/atom

22.50

Å³

c/a Ratio

0.8009

Electronic Properties

Metallic

Metal

Band Gap

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

27.528

GPa

G_VRH

10.710

GPa

Young's Modulus E

28.442

GPa

Poisson Ratio ν

0.328

Pugh Ratio K/G

2.570

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

0.053

Lame λ

20.388

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cd · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.640

Family

Binary Alloy

Matrix Element

Cd · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0530

Homogeneous Poisson ν

0.3280

Debye Temperature

150.0

Sound Velocity

1,422.9

m/s

Homogeneity

0.3280

Related Tasks

Related computation task IDs (5)

aaadqenc aaadvurn aaaekyza aaaeqiur aaafbhey

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-973166

Reference Citation

The crystal structure and related material properties of NaCd3 were obtained from the Materials Project database (MP-ID: mp-973166, 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…

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Raw CIF Data

# generated using pymatgen
data_NaCd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.37745327
_cell_length_b   6.37745267
_cell_length_c   5.10765316
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.96921467
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCd3
_chemical_formula_sum   'Na2 Cd6'
_cell_volume   179.96216111
_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  0.33365748  0.66633952  0.75000000  1.0
  Na  Na1  1  0.66634152  0.33365848  0.25000100  1.0
  Cd  Cd2  1  0.16433877  0.32944992  0.25000100  1.0
  Cd  Cd3  1  0.67054908  0.83566023  0.25000100  1.0
  Cd  Cd4  1  0.16483116  0.83516884  0.25000100  1.0
  Cd  Cd5  1  0.83566223  0.67055108  0.75000000  1.0
  Cd  Cd6  1  0.32945092  0.16433877  0.75000000  1.0
  Cd  Cd7  1  0.83516784  0.16483216  0.75000000  1.0

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