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SrSc2O4

Elasticity Data ELA

MP-ID: mp-770771 · Space group: Pnma (#62)

Basic Information

Formula
SrSc2O4
MP-ID
mp-770771
Elements
3
Sites
28
Density
4.5676
g/cm³
Volume
351.23
ų
Cell a
3.1948
Å
Cell b
9.7120
Å
Cell c
11.3200
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic P
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
18.14 4.8901 22.4 (0,1,2)
18.27 4.8560 3.0 (0,2,0)
24.15 3.6855 16.5 (0,2,2)
28.68 3.1126 1.0 (0,3,1)
29.04 3.0747 26.6 (1,0,1)
30.50 2.9313 19.4 (1,1,1)
31.62 2.8300 47.1 (0,0,4)
31.84 2.8101 100.0 (0,3,2)
32.97 2.7170 9.8 (0,1,4)
33.51 2.6746 26.5 (1,1,2)
33.58 2.6690 15.7 (1,2,0)
34.53 2.5977 16.6 (1,2,1)
36.57 2.4570 1.2 (0,3,3)
36.76 2.4451 4.4 (0,2,4)
37.03 2.4280 6.4 (0,4,0)
37.25 2.4140 1.0 (1,2,2)
37.90 2.3740 3.2 (0,4,1)
38.05 2.3648 73.0 (1,1,3)
40.42 2.2314 12.3 (0,4,2)
40.46 2.2294 34.1 (1,3,1)
40.93 2.2049 2.4 (0,1,5)
41.44 2.1790 7.5 (1,2,3)
42.42 2.1307 3.3 (0,3,4)
42.86 2.1100 2.0 (1,3,2)
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Energy Properties

Formation Energy/atom
-3.73781
eV/atom
Energy/atom
-8.61627
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-12.4786
eV/atom
Volume/atom
12.54
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
3.436
eV
Direct Gap
Yes
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
141.067
GPa
GVRH
81.465
GPa
Young's Modulus E
204.944
GPa
Poisson Ratio ν
0.258
Pugh Ratio K/G
1.732
Vickers Hardness Est.
10.802
GPa
Ductility
Ductile
Anisotropy
0.103
Lame λ
86.757
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1030
Homogeneous Poisson ν
0.2580
Debye Temperature
835.7
K
Sound Velocity
4,692.9
m/s
Homogeneity
0.2580

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-770771
Reference Citation

The crystal structure and related material properties of SrSc2O4 were obtained from the Materials Project database (MP-ID: mp-770771, 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_SrSc2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.19476322
_cell_length_b   9.71199018
_cell_length_c   11.31994639
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrSc2O4
_chemical_formula_sum   'Sr4 Sc8 O16'
_cell_volume   351.22973872
_cell_formula_units_Z   4
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
  Sr  Sr0  1  0.75000000  0.24520880  0.65340106  1.0
  Sr  Sr1  1  0.25000000  0.25479120  0.15340106  1.0
  Sr  Sr2  1  0.75000000  0.74520880  0.84659894  1.0
  Sr  Sr3  1  0.25000000  0.75479120  0.34659894  1.0
  Sc  Sc4  1  0.75000000  0.07034801  0.88985978  1.0
  Sc  Sc5  1  0.75000000  0.07837583  0.39369994  1.0
  Sc  Sc6  1  0.25000000  0.42162417  0.89369994  1.0
  Sc  Sc7  1  0.25000000  0.42965199  0.38985978  1.0
  Sc  Sc8  1  0.75000000  0.57034801  0.61014022  1.0
  Sc  Sc9  1  0.75000000  0.57837583  0.10630006  1.0
  Sc  Sc10  1  0.25000000  0.92162417  0.60630006  1.0
  Sc  Sc11  1  0.25000000  0.92965199  0.11014022  1.0
  O  O12  1  0.25000000  0.02102228  0.28323408  1.0
  O  O13  1  0.75000000  0.07420871  0.07393513  1.0
  O  O14  1  0.25000000  0.11695288  0.52020715  1.0
  O  O15  1  0.25000000  0.20809305  0.83987250  1.0
  O  O16  1  0.75000000  0.29190695  0.33987250  1.0
  O  O17  1  0.75000000  0.38304712  0.02020715  1.0
  O  O18  1  0.25000000  0.42579129  0.57393513  1.0
  O  O19  1  0.75000000  0.47897772  0.78323408  1.0
  O  O20  1  0.25000000  0.52102228  0.21676592  1.0
  O  O21  1  0.75000000  0.57420871  0.42606487  1.0
  O  O22  1  0.25000000  0.61695288  0.97979285  1.0
  O  O23  1  0.25000000  0.70809305  0.66012750  1.0
  O  O24  1  0.75000000  0.79190695  0.16012750  1.0
  O  O25  1  0.75000000  0.88304712  0.47979285  1.0
  O  O26  1  0.25000000  0.92579129  0.92606487  1.0
  O  O27  1  0.75000000  0.97897772  0.71676592  1.0
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