material

NdBeO3

ID:

mp-975579

DOI:

10.17188/1314827


Material Details

Final Magnetic Moment
1.000 μB

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

Magnetic Ordering
FM
Formation Energy / Atom
-2.879 eV

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

Energy Above Hull / Atom
0.261 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
6.82 g/cm3

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

Decomposes To
NdO2 + BeO
Band Gap
0.000 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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic

Electronic Structure

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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]
KP(HO2)2 (mp-23959) <0 0 1> <1 1 0> -0.171 75.8
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> -0.169 107.2
MgF2 (mp-1249) <1 0 0> <1 0 0> -0.167 174.2
InP (mp-20351) <1 0 0> <1 0 0> -0.161 67.0
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> -0.149 151.6
ZnO (mp-2133) <1 1 0> <1 1 0> -0.144 151.6
Al2O3 (mp-1143) <0 0 1> <1 1 1> -0.141 301.7
KP(HO2)2 (mp-23959) <1 0 0> <1 1 0> -0.136 113.7
GaAs (mp-2534) <1 1 1> <1 1 1> -0.128 162.4
DyScO3 (mp-31120) <0 1 1> <1 1 0> -0.127 322.1
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> -0.125 208.8
KTaO3 (mp-3614) <1 1 1> <1 1 1> -0.124 208.8
LaAlO3 (mp-2920) <1 0 0> <1 0 0> -0.123 281.3
TbScO3 (mp-31119) <0 1 1> <1 1 0> -0.120 322.1
TbScO3 (mp-31119) <1 1 0> <1 0 0> -0.119 67.0
BaTiO3 (mp-5986) <1 1 0> <1 0 0> -0.117 201.0
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> -0.116 113.7
DyScO3 (mp-31120) <1 1 0> <1 0 0> -0.116 120.6
ZnSe (mp-1190) <1 1 1> <1 1 1> -0.116 162.4
SiC (mp-11714) <1 0 1> <1 1 0> -0.115 227.4
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> -0.114 80.4
ZnO (mp-2133) <1 0 0> <1 1 0> -0.114 132.6
TbScO3 (mp-31119) <1 1 1> <1 0 0> -0.113 214.3
BN (mp-984) <1 0 1> <1 1 1> -0.110 162.4
Al (mp-134) <1 1 1> <1 1 1> -0.108 208.8
GdScO3 (mp-5690) <1 1 1> <1 0 0> -0.105 214.3
LaF3 (mp-905) <0 0 1> <1 0 0> -0.105 134.0
CdWO4 (mp-19387) <0 1 0> <1 1 1> -0.103 278.4
DyScO3 (mp-31120) <1 0 1> <1 0 0> -0.100 281.3
TbScO3 (mp-31119) <1 0 1> <1 0 0> -0.099 281.3
InAs (mp-20305) <1 1 0> <1 1 0> -0.098 56.8
C (mp-66) <1 0 0> <1 0 0> -0.097 13.4
GdScO3 (mp-5690) <1 0 1> <1 0 0> -0.097 281.3
TeO2 (mp-2125) <0 1 1> <1 0 0> -0.096 308.1
TbScO3 (mp-31119) <0 0 1> <1 0 0> -0.095 294.7
LiGaO2 (mp-5854) <1 1 0> <1 0 0> -0.095 241.1
Te2Mo (mp-602) <0 0 1> <1 0 0> -0.095 67.0
GaN (mp-804) <1 0 1> <1 0 0> -0.094 201.0
ZnTe (mp-2176) <1 1 0> <1 1 0> -0.094 56.8
InAs (mp-20305) <1 1 1> <1 1 1> -0.093 69.6
ZnO (mp-2133) <1 0 1> <1 0 0> -0.092 227.7
LaAlO3 (mp-2920) <0 0 1> <1 0 0> -0.092 201.0
YAlO3 (mp-3792) <1 1 0> <1 0 0> -0.091 53.6
LaF3 (mp-905) <1 1 0> <1 0 0> -0.091 267.9
TeO2 (mp-2125) <0 0 1> <1 1 1> -0.090 371.3
ZnTe (mp-2176) <1 1 1> <1 1 1> -0.089 69.6
GaSe (mp-1943) <0 0 1> <1 1 1> -0.089 92.8
BaTiO3 (mp-5986) <0 0 1> <1 0 0> -0.087 67.0
NaCl (mp-22862) <1 1 0> <1 0 0> -0.086 334.9
CaCO3 (mp-3953) <0 0 1> <1 1 1> -0.086 23.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

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Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZnAuO3 (mp-971700) 0.0000 0.790 3
CsGeO3 (mp-984051) 0.0000 0.561 3
MgPbO3 (mp-976722) 0.0000 0.501 3
YbGeO3 (mp-865758) 0.0000 0.000 3
SrOsO3 (mp-867195) 0.0000 0.097 3
Ba2VFeO6 (mp-1096778) 0.0000 2.272 4
Ba2ScSbO6 (mp-20709) 0.0000 2.196 4
Ba2YbSbO6 (mp-14223) 0.0000 1.746 4
Ba2YSbO6 (mp-14226) 0.0000 2.078 4
Ba2NbFeO6 (mp-1096853) 0.0000 2.945 4
Ge2O3 (mp-982048) 0.0000 0.382 2
Ba3Sb2 (mp-1013582) 0.0000 0.416 2
Fe4N (mp-535) 0.0000 0.070 2
Mn4N (mp-505622) 0.0000 0.000 2
Ca3As2 (mp-1096854) 0.0000 0.363 2
BaLaMgBiO6 (mp-41414) 0.0488 0.096 5
BaLaMgNbO6 (mp-39288) 0.0712 0.090 5
SrLaNbZnO6 (mp-41918) 0.0665 0.126 5
SrLaMnCoO6 (mp-40761) 0.0404 0.253 5
Sr6Ca2MnFe7O24 (mp-1075969) 0.0482 0.021 5
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) 0.7380 0.065 6
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Nd_3 Be_sv O
Final Energy/Atom
-7.1284 eV
Corrected Energy
-37.7489 eV
-37.7489 eV = -35.6420 eV (uncorrected energy) - 2.1069 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)