ScCu3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-973092 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

ScCu3

MP-ID

mp-973092

Elements

Sites

Density

7.0324

g/cm³

Volume

55.63

Å³

Cell a

4.5992

Cell b

4.5992

Cell c

4.5992

α Angle

130.06

β Angle

130.06

γ Angle

73.31

Space Group

I4/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 9)

2θ	d (Å)	I	hkl
25.93	3.4363	3.1	(1,0,0)
40.97	2.2027	100.0	(1,1,0)
46.79	1.9415	33.3	(1,-1,1)
49.40	1.8448	14.0	(2,2,-2)
68.33	1.3728	9.7	(0,0,2)
70.40	1.3374	17.6	(3,1,-1)
82.86	1.1651	21.8	(2,0,1)
86.76	1.1224	9.7	(3,3,-2)
88.85	1.1014	9.2	(2,2,0)

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Energy Properties

Formation Energy/atom

-0.14560

eV/atom

Energy/atom

-11.13032

eV/atom

Energy above Hull

0.0317

eV/atom

Uncorrected Energy

-11.1303

eV/atom

Volume/atom

13.91

Å³

c/a Ratio

1.0000

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

103.118

GPa

G_VRH

39.197

GPa

Young's Modulus E

104.367

GPa

Poisson Ratio ν

0.331

Pugh Ratio K/G

2.631

Vickers Hardness Est.

2.516

GPa

Ductility

Brittle

Anisotropy

1.313

Lame λ

76.987

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cu · 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

0.865

Family

Cu-based Alloy

Matrix Element

Cu · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.3130

Homogeneous Poisson ν

0.3310

Debye Temperature

327.7

Sound Velocity

2,647.8

m/s

Homogeneity

0.3310

Related Tasks

Related computation task IDs (5)

aaadmepf aaadtqhn aaaekvyp aaaeslka aaafbraz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-973092

Reference Citation

The crystal structure and related material properties of ScCu3 were obtained from the Materials Project database (MP-ID: mp-973092, 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_ScCu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.59915690
_cell_length_b   4.59915690
_cell_length_c   4.59915690
_cell_angle_alpha   130.06087038
_cell_angle_beta   130.06087038
_cell_angle_gamma   73.30947222
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCu3
_chemical_formula_sum   'Sc1 Cu3'
_cell_volume   55.63004764
_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
  Sc  Sc0  1  -0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu1  1  0.75000000  0.25000000  0.50000000  1.0
  Cu  Cu2  1  0.25000000  0.75000000  0.50000000  1.0
  Cu  Cu3  1  0.49999900  0.49999900  -0.00000000  1.0

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