material

GdScO3

ID:

mp-5690

DOI:

10.17188/1274865


Tags: High pressure experimental phase Gadolinium scandate(III) Gadolinium trioxoscandate

Material Details

Final Magnetic Moment
28.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-3.932 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.013 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
6.48 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Gd2O3 + Sc2O3
Band Gap
3.218 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic
We have not yet calculated a detailed bandstructure for this material

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.005 95.8
C (mp-66) <1 0 0> <1 1 0> 0.016 64.2
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.022 46.4
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.026 95.8
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.026 95.8
BN (mp-984) <0 0 1> <0 0 1> 0.028 191.6
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.031 127.7
CdS (mp-672) <1 0 0> <0 0 1> 0.036 287.4
TbScO3 (mp-31119) <1 0 0> <1 0 0> 0.039 46.4
AlN (mp-661) <1 1 1> <1 1 1> 0.047 143.4
WS2 (mp-224) <0 0 1> <0 0 1> 0.057 159.7
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.058 159.7
TbScO3 (mp-31119) <1 0 1> <1 0 1> 0.058 56.4
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.062 255.4
TbScO3 (mp-31119) <1 1 0> <1 1 0> 0.066 64.2
NaCl (mp-22862) <1 0 0> <1 1 0> 0.075 64.2
TbScO3 (mp-31119) <1 1 1> <1 1 1> 0.075 71.7
Si (mp-149) <1 1 0> <0 0 1> 0.077 127.7
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.081 127.7
DyScO3 (mp-31120) <1 0 0> <1 0 0> 0.098 46.4
CdS (mp-672) <0 0 1> <0 1 0> 0.100 310.1
GaN (mp-804) <0 0 1> <0 0 1> 0.105 159.7
CdWO4 (mp-19387) <1 0 0> <0 1 0> 0.105 221.5
CdWO4 (mp-19387) <0 1 1> <1 1 1> 0.106 286.7
TbScO3 (mp-31119) <0 1 0> <0 1 0> 0.107 44.3
CdTe (mp-406) <1 1 0> <1 0 0> 0.111 185.7
ZnSe (mp-1190) <1 1 0> <1 0 0> 0.112 46.4
TbScO3 (mp-31119) <0 1 1> <0 1 1> 0.113 54.6
InSb (mp-20012) <1 1 0> <1 0 0> 0.116 185.7
Mg (mp-153) <0 0 1> <0 0 1> 0.116 159.7
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.122 31.9
KTaO3 (mp-3614) <1 0 0> <1 1 0> 0.126 64.2
GaAs (mp-2534) <1 1 0> <1 0 0> 0.128 46.4
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.136 95.8
DyScO3 (mp-31120) <1 0 1> <1 0 1> 0.140 56.4
DyScO3 (mp-31120) <1 1 0> <1 1 0> 0.147 64.2
NaCl (mp-22862) <1 1 1> <0 1 0> 0.155 221.5
WS2 (mp-224) <1 1 1> <0 0 1> 0.157 159.7
ZnO (mp-2133) <1 1 1> <0 1 1> 0.157 218.4
Al (mp-134) <1 1 0> <1 0 0> 0.158 46.4
SrTiO3 (mp-4651) <1 0 0> <0 1 0> 0.167 44.3
DyScO3 (mp-31120) <1 1 1> <1 1 1> 0.167 71.7
BN (mp-984) <1 0 1> <0 0 1> 0.173 159.7
BaF2 (mp-1029) <1 0 0> <1 1 0> 0.175 320.9
Ge (mp-32) <1 1 0> <1 0 0> 0.177 46.4
YAlO3 (mp-3792) <0 1 0> <0 1 0> 0.189 354.4
Te2W (mp-22693) <0 1 1> <0 0 1> 0.191 287.4
TiO2 (mp-390) <0 0 1> <1 1 0> 0.192 128.3
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.199 31.9
SiC (mp-8062) <1 0 0> <1 1 0> 0.200 320.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
304 112 117 0 0 0
112 221 106 0 0 0
117 106 276 0 0 0
0 0 0 78 0 0
0 0 0 0 76 0
0 0 0 0 0 95
Compliance Tensor Sij (10-12Pa-1)
4.4 -1.6 -1.2 0 0 0
-1.6 6.2 -1.7 0 0 0
-1.2 -1.7 4.8 0 0 0
0 0 0 12.8 0 0
0 0 0 0 13.2 0
0 0 0 0 0 10.5
Shear Modulus GV
81 GPa
Bulk Modulus KV
163 GPa
Shear Modulus GR
79 GPa
Bulk Modulus KR
160 GPa
Shear Modulus GVRH
80 GPa
Bulk Modulus KVRH
162 GPa
Elastic Anisotropy
0.11
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ca2SbMoO6 (mvc-4146) 0.2024 0.020 4
CaPr(SnO3)2 (mvc-9344) 0.1542 0.131 4
Ca2SnSbO6 (mvc-3972) 0.1764 0.076 4
CaHo(WO3)2 (mvc-10339) 0.1973 0.137 4
CaHo(MoO3)2 (mvc-10340) 0.1763 0.000 4
Sc2O3 (mp-754455) 0.5795 0.087 2
Mn5O8 (mp-18922) 0.5092 0.029 2
V3O5 (mp-542441) 0.5809 0.028 2
Mn5O8 (mp-715008) 0.5078 0.029 2
Pb2O3 (mp-20078) 0.5779 0.010 2
NdInO3 (mp-755138) 0.0951 0.015 3
LaInO3 (mp-11623) 0.0653 0.006 3
TbScO3 (mp-31119) 0.0675 0.018 3
SmScO3 (mp-31118) 0.0874 0.000 3
NaMnF3 (mp-560242) 0.0728 0.000 3
LaMgCrBiO6 (mvc-9861) 0.2467 0.173 5
CaLaFeBiO6 (mvc-8967) 0.2445 0.044 5
LaMgCrMoO6 (mvc-9867) 0.3014 0.093 5
CaLaCrBiO6 (mvc-9978) 0.2443 0.083 5
LaMgCrSnO6 (mvc-9925) 0.2973 0.138 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: O Sc_sv Gd
Final Energy/Atom
-10.5584 eV
Corrected Energy
-219.5948 eV
-219.5948 eV = -211.1673 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 65513
  • 99543
Submitted by
User remarks:
  • High pressure experimental phase
  • Gadolinium trioxoscandate

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)