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Sc

Traditional Materials TRA

MP-ID: mp-1055932 · Space group: R-3m (#166)

Basic Information

Formula
Sc
MP-ID
mp-1055932
Elements
1
Sites
1
Density
3.0653
g/cm³
Volume
24.35
ų
Cell a
3.2164
Å
Cell b
3.2775
Å
Cell c
3.2911
Å
α Angle
119.41
°
β Angle
59.43
°
γ Angle
89.17
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
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 24)
2θd (Å)Ihkl
33.34 2.6874 100.0 (1,0,1)
33.51 2.6742 98.5 (0,1,-1)
33.54 2.6721 98.3 (0,1,0)
34.61 2.5919 89.8 (1,0,0)
38.97 2.3113 63.0 (1,1,0)
38.98 2.3104 62.9 (0,0,1)
39.56 2.2781 60.2 (1,-1,1)
55.46 1.6567 20.3 (1,1,1)
55.88 1.6453 19.8 (1,-1,2)
56.13 1.6386 19.5 (0,2,-1)
57.13 1.6123 18.4 (1,1,-1)
57.34 1.6069 18.2 (2,0,1)
57.61 1.6000 17.9 (1,-1,0)
66.27 1.4104 11.2 (1,0,2)
66.49 1.4063 11.1 (1,2,0)
66.92 1.3983 10.9 (2,1,1)
67.13 1.3944 10.8 (0,1,-2)
67.18 1.3935 10.8 (0,1,1)
67.22 1.3927 10.7 (1,2,-1)
67.27 1.3919 10.7 (1,-2,2)
67.71 1.3838 10.5 (2,-1,2)
68.06 1.3775 10.3 (1,-2,1)
68.43 1.3710 10.1 (2,1,0)
68.57 1.3685 10.1 (1,0,-1)
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Energy Properties

Formation Energy/atom
0.05247
eV/atom
Energy/atom
-11.34601
eV/atom
Energy above Hull
0.0525
eV/atom
Uncorrected Energy
-6.2800
eV/atom
Volume/atom
24.35
ų
c/a Ratio
1.0232

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0115
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000470
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sc · 1.000
Element Family
N/A
Solute Fraction
0.000
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.538
Family
Pure Metal
Matrix Element
Sc · 1.000

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1055932
Reference Citation

The crystal structure and related material properties of Sc were obtained from the Materials Project database (MP-ID: mp-1055932, 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_Sc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.21643650
_cell_length_b   3.27747653
_cell_length_c   3.29104742
_cell_angle_alpha   119.41251872
_cell_angle_beta   59.42934114
_cell_angle_gamma   89.17378792
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc
_chemical_formula_sum   Sc1
_cell_volume   24.35331188
_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  0.99991700  0.00003300  0.00001700  1.0
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