material

Ba2Sc2O5

ID:

mp-867133

DOI:

10.17188/1311780


Material Details

Final Magnetic Moment
0.001 μB

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

Magnetic Ordering
NM
Formation Energy / Atom
-3.489 eV

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

Energy Above Hull / Atom
0.027 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
5.07 g/cm3

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

Decomposes To
Ba2Sc2O5
Band Gap
1.587 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
P4/mmm [123]
Hall
-P 4 2
Point Group
4/mmm
Crystal System
tetragonal

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]
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.003 227.9
SiC (mp-11714) <1 0 1> <1 0 1> 0.003 194.7
CdTe (mp-406) <1 0 0> <0 0 1> 0.006 87.6
CdS (mp-672) <0 0 1> <0 0 1> 0.010 122.7
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.012 192.8
InSb (mp-20012) <1 0 0> <0 0 1> 0.012 87.6
Au (mp-81) <1 1 0> <1 1 0> 0.020 49.2
Cu (mp-30) <1 1 0> <1 1 0> 0.022 147.6
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.023 227.9
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.023 87.6
TiO2 (mp-2657) <1 1 0> <1 1 1> 0.025 156.6
Au (mp-81) <1 0 0> <0 0 1> 0.038 17.5
Y3Fe5O12 (mp-19648) <1 0 0> <1 1 1> 0.040 156.6
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.040 262.9
Ag (mp-124) <1 1 0> <1 1 0> 0.041 49.2
GaN (mp-804) <1 0 1> <1 0 0> 0.046 208.7
BaF2 (mp-1029) <1 0 0> <1 1 1> 0.048 156.6
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.050 139.1
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.055 122.7
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.061 147.6
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.061 87.6
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.070 116.8
DyScO3 (mp-31120) <1 1 0> <1 1 1> 0.074 313.3
CdTe (mp-406) <1 1 0> <1 0 1> 0.075 311.6
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.077 368.1
SiC (mp-8062) <1 1 0> <1 1 0> 0.083 295.1
Mg (mp-153) <1 0 1> <1 0 0> 0.090 208.7
PbSe (mp-2201) <1 0 0> <1 1 1> 0.093 156.6
LaAlO3 (mp-2920) <0 0 1> <1 0 1> 0.099 350.5
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.101 368.1
SrTiO3 (mp-4651) <0 0 1> <1 1 1> 0.101 156.6
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.102 139.1
InP (mp-20351) <1 0 0> <0 0 1> 0.108 35.1
Al (mp-134) <1 1 1> <1 0 0> 0.109 313.0
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.110 87.6
Ag (mp-124) <1 0 0> <0 0 1> 0.111 17.5
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.112 173.9
YAlO3 (mp-3792) <0 1 1> <1 0 1> 0.113 194.7
GaSb (mp-1156) <1 0 0> <1 1 1> 0.131 156.6
InP (mp-20351) <1 1 1> <1 0 0> 0.134 243.4
TiO2 (mp-390) <1 0 0> <1 1 1> 0.135 261.1
TbScO3 (mp-31119) <1 1 0> <1 1 1> 0.141 313.3
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.143 280.4
C (mp-48) <0 0 1> <0 0 1> 0.143 52.6
Ni (mp-23) <1 0 0> <0 0 1> 0.145 157.7
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.147 313.0
SiC (mp-7631) <0 0 1> <0 0 1> 0.153 175.3
SiC (mp-11714) <0 0 1> <0 0 1> 0.158 175.3
CdS (mp-672) <1 0 1> <0 0 1> 0.162 192.8
SiC (mp-11714) <1 0 0> <1 0 0> 0.165 347.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
161 125 61 0 0 0
125 161 61 0 0 0
61 61 154 0 0 0
0 0 0 50 0 0
0 0 0 0 50 0
0 0 0 0 0 91
Compliance Tensor Sij (10-12Pa-1)
16.3 -12.1 -1.7 0 0 0
-12.1 16.3 -1.7 0 0 0
-1.7 -1.7 7.8 0 0 0
0 0 0 19.9 0 0
0 0 0 0 19.9 0
0 0 0 0 0 10.9
Shear Modulus GV
54 GPa
Bulk Modulus KV
108 GPa
Shear Modulus GR
40 GPa
Bulk Modulus KR
104 GPa
Shear Modulus GVRH
47 GPa
Bulk Modulus KVRH
106 GPa
Elastic Anisotropy
1.74
Poisson's Ratio
0.31

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ba2Ga2O5 (mp-862682) 0.2305 0.176 3
Rb2Bi2O5 (mp-975106) 0.2523 0.003 3
Eu2Al2O5 (mp-861959) 0.1607 0.081 3
K2Pu2O5 (mp-862794) 0.2277 0.000 3
K2U2O5 (mp-867366) 0.2879 0.101 3
BaEuFe2O5 (mp-656144) 0.4342 0.000 4
BaEuFe2O5 (mp-639347) 0.5728 0.014 4
BaNdFe2O5 (mp-638374) 0.5372 0.006 4
BaGdFe2O5 (mp-1078934) 0.6016 0.026 4
BaNdCo2O5 (mp-24853) 0.6053 0.042 4
BaYCuNiO5 (mvc-7677) 0.6739 0.072 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: Ba_sv Sc_sv O
Final Energy/Atom
-7.6811 eV
Corrected Energy
-72.6417 eV
-72.6417 eV = -69.1303 eV (uncorrected energy) - 3.5114 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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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)