NdSc3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-976356 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

NdSc3

MP-ID

mp-976356

Elements

Sites

Density

4.2085

g/cm³

Volume

220.26

Å³

Cell a

6.8774

Cell b

6.8768

Cell c

5.3774

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
14.87	5.9562	12.6	(1,0,-1,0)
14.87	5.9557	12.6	(0,1,-1,0)
14.87	5.9556	12.6	(1,-1,0,0)
22.27	3.9914	39.8	(1,0,-1,1)
22.27	3.9912	39.8	(0,1,-1,1)
22.27	3.9912	39.8	(1,-1,0,1)
25.91	3.4388	17.5	(1,1,-2,0)
25.91	3.4387	17.5	(2,-1,-1,0)
25.91	3.4384	17.5	(1,-2,1,0)
30.01	2.9781	24.3	(2,0,-2,0)
30.01	2.9779	24.3	(0,2,-2,0)
30.01	2.9778	24.3	(2,-2,0,0)
33.32	2.6887	73.2	(0,0,0,2)
34.42	2.6053	100.0	(2,0,-2,1)
34.43	2.6051	99.9	(0,2,-2,1)
34.43	2.6051	99.9	(2,-2,0,1)
36.67	2.4506	3.0	(1,0,-1,2)
36.67	2.4506	3.0	(0,1,-1,2)
36.67	2.4506	3.0	(1,-1,0,2)
40.05	2.2512	2.0	(2,1,-3,0)
40.05	2.2512	2.0	(3,-1,-2,0)
40.05	2.2511	2.0	(1,2,-3,0)
40.05	2.2511	2.0	(3,-2,-1,0)
40.06	2.2510	2.0	(1,-3,2,0)

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Energy Properties

Formation Energy/atom

0.06864

eV/atom

Energy/atom

-15.83473

eV/atom

Energy above Hull

0.0686

eV/atom

Uncorrected Energy

-15.8347

eV/atom

Volume/atom

27.53

Å³

c/a Ratio

0.7819

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0001

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

44.174

GPa

G_VRH

24.132

GPa

Young's Modulus E

61.244

GPa

Poisson Ratio ν

0.269

Pugh Ratio K/G

1.831

Vickers Hardness Est.

3.348

GPa

Ductility

Brittle

Anisotropy

0.164

Lame λ

28.086

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

0.676

Family

Binary Alloy

Matrix Element

Sc · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1640

Homogeneous Poisson ν

0.2690

Debye Temperature

262.6

Sound Velocity

2,664.5

m/s

Homogeneity

0.2690

Related Tasks

Related computation task IDs (5)

aaadofzh aaadulqx aaaekthx aaaeqikc aaafbgpp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-976356

Reference Citation

The crystal structure and related material properties of NdSc3 were obtained from the Materials Project database (MP-ID: mp-976356, 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_NdSc3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.87741327
_cell_length_b   6.87679613
_cell_length_c   5.37739480
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99619782
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdSc3
_chemical_formula_sum   'Nd2 Sc6'
_cell_volume   220.25737761
_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
  Nd  Nd0  1  0.66666711  0.33332986  0.25000000  1.0
  Nd  Nd1  1  0.33333218  0.66666747  0.74999900  1.0
  Sc  Sc2  1  0.83786178  0.16219027  0.74999900  1.0
  Sc  Sc3  1  0.32443104  0.16220282  0.74999900  1.0
  Sc  Sc4  1  0.83786786  0.67567193  0.74999900  1.0
  Sc  Sc5  1  0.16217905  0.83775437  0.25000000  1.0
  Sc  Sc6  1  0.67545918  0.83772615  0.25000000  1.0
  Sc  Sc7  1  0.16220380  0.32446212  0.25000000  1.0

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