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ScCu3

Traditional Materials TRA Elasticity Data ELA

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

Basic Information

Formula
ScCu3
MP-ID
mp-973092
Elements
2
Sites
4
Density
7.0324
g/cm³
Volume
55.63
ų
Cell a
4.5992
Å
Cell b
4.5992
Å
Cell c
4.5992
Å
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
Tetragonal I
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 9)
2θd (Å)Ihkl
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
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
103.118
GPa
GVRH
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
A
Score
0.865
Family
Cu-based Alloy
Matrix Element
Cu · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.3130
Homogeneous Poisson ν
0.3310
Debye Temperature
327.7
K
Sound Velocity
2,647.8
m/s
Homogeneity
0.3310

Related Tasks

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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
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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