Sc3Cd

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-972876 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Sc3Cd

MP-ID

mp-972876

Elements

Sites

Density

4.4499

g/cm³

Volume

184.55

Å³

Cell a

6.3823

Cell b

6.3816

Cell c

5.2323

α Angle

90.00

β Angle

90.00

γ Angle

120.00

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	5.5271	11.6	(1,0,-1,0)
16.04	5.5270	11.6	(1,-1,0,0)
16.04	5.5265	11.6	(0,1,-1,0)
23.41	3.7997	23.5	(1,0,-1,1)
23.41	3.7997	23.5	(1,-1,0,1)
23.41	3.7995	23.4	(0,1,-1,1)
27.96	3.1911	10.9	(2,-1,-1,0)
27.96	3.1909	10.9	(1,1,-2,0)
27.96	3.1908	10.9	(1,-2,1,0)
32.40	2.7636	23.8	(2,0,-2,0)
32.40	2.7635	23.8	(2,-2,0,0)
32.40	2.7633	24.0	(0,2,-2,0)
34.28	2.6161	81.7	(0,0,0,2)
36.78	2.4436	100.0	(2,0,-2,1)
36.78	2.4436	100.0	(2,-2,0,1)
36.78	2.4434	99.8	(0,2,-2,1)
38.06	2.3646	2.9	(1,0,-1,2)
38.06	2.3646	2.9	(1,-1,0,2)
38.06	2.3646	2.9	(0,1,-1,2)
44.80	2.0232	6.2	(2,-1,-1,2)
44.80	2.0231	6.2	(1,1,-2,2)
44.80	2.0231	6.2	(1,-2,1,2)
46.83	1.9402	4.5	(3,-1,-2,1)
46.83	1.9401	4.5	(3,-2,-1,1)

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Energy Properties

Formation Energy/atom

-0.15637

eV/atom

Energy/atom

-13.73148

eV/atom

Energy above Hull

0.0058

eV/atom

Uncorrected Energy

-13.7315

eV/atom

Volume/atom

23.07

Å³

c/a Ratio

0.8198

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.8659

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.010110

μB/Å³

Elastic Properties

K_VRH

59.118

GPa

G_VRH

34.349

GPa

Young's Modulus E

86.328

GPa

Poisson Ratio ν

0.257

Pugh Ratio K/G

1.721

Vickers Hardness Est.

5.388

GPa

Ductility

Ductile

Anisotropy

0.007

Lame λ

36.219

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sc · 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

0.638

Family

Binary Alloy

Matrix Element

Sc · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0070

Homogeneous Poisson ν

0.2570

Debye Temperature

322.7

Sound Velocity

3,086.9

m/s

Homogeneity

0.2570

Related Tasks

Related computation task IDs (5)

aaadoikc aaadubka aaaekzom aaaeqixb aaafbfff

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-972876

Reference Citation

The crystal structure and related material properties of Sc3Cd were obtained from the Materials Project database (MP-ID: mp-972876, 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_Sc3Cd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.38224749
_cell_length_b   6.38159267
_cell_length_c   5.23225491
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00154549
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc3Cd
_chemical_formula_sum   'Sc6 Cd2'
_cell_volume   184.55060959
_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
  Sc  Sc0  1  0.16968696  0.33935199  0.24999900  1.0
  Sc  Sc1  1  0.66030058  0.83007321  0.24999900  1.0
  Sc  Sc2  1  0.16959610  0.83013815  0.24999900  1.0
  Sc  Sc3  1  0.83035758  0.66067957  0.75000000  1.0
  Sc  Sc4  1  0.33958488  0.16988096  0.75000000  1.0
  Sc  Sc5  1  0.83033096  0.16991859  0.75000000  1.0
  Cd  Cd6  1  0.33338722  0.66667831  0.75000000  1.0
  Cd  Cd7  1  0.66675573  0.33328022  0.24999900  1.0

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