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ScRu3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-973022 · Space group: I4/mmm (#139)

Basic Information

Formula
ScRu3
MP-ID
mp-973022
Elements
2
Sites
4
Density
9.4572
g/cm³
Volume
61.13
ų
Cell a
4.8763
Å
Cell b
4.8763
Å
Cell c
4.8763
Å
α Angle
132.88
°
β Angle
132.88
°
γ Angle
68.85
°
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 16)
2θd (Å)Ihkl
22.10 4.0223 3.1 (1,1,-1)
25.39 3.5083 8.8 (1,0,0)
32.48 2.7567 2.4 (0,0,1)
39.64 2.2739 100.0 (1,1,0)
40.84 2.2094 2.6 (2,1,-1)
45.08 2.0112 17.1 (2,2,-2)
46.59 1.9493 31.1 (1,-1,1)
52.14 1.7541 1.3 (2,0,0)
53.80 1.7039 2.4 (1,0,1)
56.65 1.6247 1.0 (2,2,-1)
63.66 1.4617 1.4 (2,1,0)
66.84 1.3997 20.4 (3,1,-1)
68.02 1.3783 9.6 (0,0,2)
79.49 1.2057 12.3 (3,3,-2)
81.69 1.1787 22.9 (2,0,1)
85.38 1.1370 10.3 (2,2,0)
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Energy Properties

Formation Energy/atom
-0.05017
eV/atom
Energy/atom
-8.58909
eV/atom
Energy above Hull
0.2424
eV/atom
Uncorrected Energy
-8.5891
eV/atom
Volume/atom
15.28
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
0.1050
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.001720
μB/ų

Elastic Properties

KVRH
203.422
GPa
GVRH
59.908
GPa
Young's Modulus E
163.658
GPa
Poisson Ratio ν
0.366
Pugh Ratio K/G
3.396
Vickers Hardness Est.
2.244
GPa
Ductility
Brittle
Anisotropy
1.819
Lame λ
163.483
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ru · 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
0.560
Family
Binary Alloy
Matrix Element
Ru · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.8190
Homogeneous Poisson ν
0.3660
Debye Temperature
340.1
K
Sound Velocity
2,835.9
m/s
Homogeneity
0.3660

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-973022
Reference Citation

The crystal structure and related material properties of ScRu3 were obtained from the Materials Project database (MP-ID: mp-973022, 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_ScRu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87627380
_cell_length_b   4.87627380
_cell_length_c   4.87627380
_cell_angle_alpha   132.87570494
_cell_angle_beta   132.87570494
_cell_angle_gamma   68.84941327
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScRu3
_chemical_formula_sum   'Sc1 Ru3'
_cell_volume   61.13255887
_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
  Ru  Ru1  1  0.75000000  0.25000000  0.50000000  1.0
  Ru  Ru2  1  0.25000000  0.75000000  0.50000000  1.0
  Ru  Ru3  1  0.50000000  0.50000000  0.00000000  1.0
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