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Sc20O19

Traditional Materials TRA

MP-ID: mp-684697 · Space group: I4/m (#87)

Materials Project API

Basic Information

Formula
Sc20O19
MP-ID
mp-684697
Elements
2
Sites
39
Density
4.4424
g/cm³
Volume
449.72
ų
Cell a
8.3824
Å
Cell b
8.3824
Å
Cell c
8.3824
Å
α Angle
106.59
°
β Angle
106.59
°
γ Angle
115.40
°
Space Group
I4/m
Point Group
4/m
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 10)
2θd (Å)Ihkl
34.68 2.5868 71.9 (2,0,1)
40.25 2.2406 100.0 (1,-1,3)
40.27 2.2395 50.0 (2,2,-2)
58.23 1.5844 28.5 (2,-2,4)
58.25 1.5840 57.1 (3,1,1)
69.58 1.3511 18.9 (1,1,4)
69.61 1.3506 9.5 (4,2,-1)
73.17 1.2934 25.9 (4,0,2)
86.97 1.1203 7.8 (2,-2,6)
87.02 1.1198 3.9 (4,4,-4)
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Energy Properties

Formation Energy/atom
-3.16214
eV/atom
Energy/atom
-8.82010
eV/atom
Energy above Hull
0.0603
eV/atom
Uncorrected Energy
-8.4854
eV/atom
Volume/atom
11.53
ų
c/a Ratio
1.0000

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0054
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sc · 0.513
Element Family
N/A
Solute Fraction
0.487
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.509
Family
Binary Alloy
Matrix Element
Sc · 0.513

Related Tasks

Related computation task IDs (2)
aaaczglh aaadrxrn

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-684697
Reference Citation

The crystal structure and related material properties of Sc20O19 were obtained from the Materials Project database (MP-ID: mp-684697, 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_Sc20O19
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.38238961
_cell_length_b   8.38238961
_cell_length_c   8.38238961
_cell_angle_alpha   106.58954480
_cell_angle_beta   106.58954480
_cell_angle_gamma   115.40240302
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc20O19
_chemical_formula_sum   'Sc20 O19'
_cell_volume   449.71862492
_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  0.04555800  0.64897400  0.19628300  1.0
  Sc  Sc1  1  0.39932200  0.70007200  0.09939500  1.0
  Sc  Sc2  1  0.10100200  0.80098500  0.90198700  1.0
  Sc  Sc3  1  0.74962800  0.74962800  0.00000000  1.0
  Sc  Sc4  1  0.80098500  0.89899800  0.69998300  1.0
  Sc  Sc5  1  0.45269200  0.84927500  0.80371700  1.0
  Sc  Sc6  1  0.50000000  0.00000000  0.50000000  1.0
  Sc  Sc7  1  0.15072500  0.95444200  0.60341600  1.0
  Sc  Sc8  1  0.19901500  0.10100200  0.30001700  1.0
  Sc  Sc9  1  0.84927500  0.04555800  0.39658400  1.0
  Sc  Sc10  1  0.89899800  0.19901500  0.09801300  1.0
  Sc  Sc11  1  0.54730800  0.15072500  0.19628300  1.0
  Sc  Sc12  1  0.60067800  0.29992800  0.90060500  1.0
  Sc  Sc13  1  0.25037200  0.25037200  0.00000000  1.0
  Sc  Sc14  1  0.29992800  0.39932200  0.69925000  1.0
  Sc  Sc15  1  0.95444200  0.35102600  0.80371700  1.0
  Sc  Sc16  1  0.00000000  0.50000000  0.50000000  1.0
  Sc  Sc17  1  0.64897400  0.45269200  0.60341600  1.0
  Sc  Sc18  1  0.70007200  0.60067800  0.30075000  1.0
  Sc  Sc19  1  0.35102600  0.54730800  0.39658400  1.0
  O  O20  1  0.90090800  0.70096700  0.60187500  1.0
  O  O21  1  0.54906600  0.65233000  0.69860500  1.0
  O  O22  1  0.59913000  0.80343100  0.40256100  1.0
  O  O23  1  0.25000000  0.75000000  0.50000000  1.0
  O  O24  1  0.29903300  0.90090800  0.19994100  1.0
  O  O25  1  0.95372500  0.85046100  0.30139500  1.0
  O  O26  1  0.00000000  0.00000000  0.00000000  1.0
  O  O27  1  0.65233000  0.95372500  0.10326400  1.0
  O  O28  1  0.70096700  0.09909200  0.80005900  1.0
  O  O29  1  0.34767000  0.04627500  0.89673600  1.0
  O  O30  1  0.04627500  0.14953900  0.69860500  1.0
  O  O31  1  0.75000000  0.25000000  0.50000000  1.0
  O  O32  1  0.40087000  0.19656900  0.59743900  1.0
  O  O33  1  0.45093400  0.34767000  0.30139500  1.0
  O  O34  1  0.09909200  0.29903300  0.39812500  1.0
  O  O35  1  0.14953900  0.45093400  0.10326400  1.0
  O  O36  1  0.19656900  0.59913000  0.79569900  1.0
  O  O37  1  0.80343100  0.40087000  0.20430100  1.0
  O  O38  1  0.85046100  0.54906600  0.89673600  1.0
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