material

RbNdO2
ID:

mp-7973
DOI:

10.17188/1307877

Tags: Rubidium neodymium oxide

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
NM
Formation Energy / Atom
-2.909 eV

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

Energy Above Hull / Atom
0.000 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
5.63 g/cm3

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

Decomposes To
Stable
Band Gap
3.469 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

Electronic Structure

Topological data for ICSD ID 27332 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD†
Crossing Type
Point
* Semimetal
† Enforced Semimetal with Fermi point Degeneracy

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA† [Å2]
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 105.1
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 221.8
AlN (mp-661) <0 0 1> <0 0 1> 35.0
AlN (mp-661) <1 0 0> <1 1 0> 126.2
AlN (mp-661) <1 0 1> <0 0 1> 221.8
AlN (mp-661) <1 1 0> <1 0 0> 218.7
AlN (mp-661) <1 1 1> <0 0 1> 338.6
CeO2 (mp-20194) <1 0 0> <0 0 1> 245.2
CeO2 (mp-20194) <1 1 0> <0 0 1> 175.1
CeO2 (mp-20194) <1 1 1> <0 0 1> 151.8
GaAs (mp-2534) <1 0 0> <0 0 1> 268.5
GaAs (mp-2534) <1 1 0> <0 0 1> 315.2
GaAs (mp-2534) <1 1 1> <0 0 1> 221.8
BaF2 (mp-1029) <1 0 0> <0 0 1> 116.8
BaF2 (mp-1029) <1 1 0> <0 0 1> 280.2
GaN (mp-804) <0 0 1> <0 0 1> 35.0
GaN (mp-804) <1 0 0> <0 0 1> 198.5
GaN (mp-804) <1 0 1> <0 0 1> 151.8
GaN (mp-804) <1 1 0> <0 0 1> 361.9
GaN (mp-804) <1 1 1> <0 0 1> 151.8
KCl (mp-23193) <1 0 0> <0 0 1> 280.2
DyScO3 (mp-31120) <0 0 1> <0 0 1> 315.2
DyScO3 (mp-31120) <0 1 1> <0 0 1> 163.5
DyScO3 (mp-31120) <1 0 0> <0 0 1> 315.2
InAs (mp-20305) <1 1 0> <0 0 1> 163.5
ZnSe (mp-1190) <1 1 0> <0 0 1> 315.2
KTaO3 (mp-3614) <1 0 0> <0 0 1> 291.9
KTaO3 (mp-3614) <1 1 1> <0 0 1> 81.7
CdS (mp-672) <0 0 1> <0 0 1> 46.7
CdS (mp-672) <1 0 1> <0 0 1> 128.4
LiF (mp-1138) <1 1 0> <0 0 1> 315.2
Te2W (mp-22693) <0 0 1> <0 0 1> 221.8
Te2W (mp-22693) <1 0 0> <0 0 1> 303.6
Te2W (mp-22693) <1 1 1> <0 0 1> 116.8
YVO4 (mp-19133) <1 0 0> <0 0 1> 46.7
TePb (mp-19717) <1 1 1> <0 0 1> 221.8
Te2Mo (mp-602) <0 0 1> <0 0 1> 140.1
Ag (mp-124) <1 0 0> <0 0 1> 221.8
Ag (mp-124) <1 1 0> <0 0 1> 373.6
Ag (mp-124) <1 1 1> <0 0 1> 221.8
GaSe (mp-1943) <0 0 1> <0 0 1> 151.8
SiO2 (mp-6930) <0 0 1> <0 0 1> 151.8
SiO2 (mp-6930) <1 0 0> <1 0 0> 218.7
KCl (mp-23193) <1 1 0> <0 0 1> 280.2
KCl (mp-23193) <1 1 1> <0 0 1> 221.8
DyScO3 (mp-31120) <0 1 0> <0 0 1> 175.1
DyScO3 (mp-31120) <1 0 1> <0 0 1> 163.5
DyScO3 (mp-31120) <1 1 0> <0 0 1> 315.2
InAs (mp-20305) <1 0 0> <0 0 1> 116.8
ZnSe (mp-1190) <1 0 0> <0 0 1> 291.9
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
157 44 27 3 0 0
44 157 27 -3 0 0
27 27 111 0 0 0
3 -3 0 25 0 0
0 0 0 0 25 3
0 0 0 0 3 56
Compliance Tensor Sij (10-12Pa-1)
7.1 -1.8 -1.3 -1 0 0
-1.8 7.1 -1.3 1 0 0
-1.3 -1.3 9.6 0 0 0
-1 1 0 40.6 0 0
0 0 0 0 40.6 -1.9
0 0 0 0 -1.9 17.8
Shear Modulus GV
43 GPa
Bulk Modulus KV
69 GPa
Shear Modulus GR
37 GPa
Bulk Modulus KR
66 GPa
Shear Modulus GVRH
40 GPa
Bulk Modulus KVRH
68 GPa
Elastic Anisotropy
0.92
Poisson's Ratio
0.25

Equations of State

Reference:
Equation E0 (eV) V0 (Å3) B C
mie_gruneisen -6.470 19.329 4.767 6.394
pack_evans_james -6.470 19.331 0.528 3.468
vinet -6.471 19.317 4.854 5.309
tait -6.470 19.316 0.534 5.612
birch_euler -6.470 19.327 0.598 0.478
pourier_tarantola -6.472 19.313 0.092 2.523
birch_lagrange -6.477 19.322 0.343 6.162
murnaghan -6.469 19.351 0.515 3.329
Equations reference

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
RbYbO2 (mp-7479) 0.0099 0.177 3
KErO2 (mp-7959) 0.0708 0.000 3
KTmO2 (mp-753774) 0.0749 0.000 3
RbEuO2 (mp-20277) 0.0292 0.000 3
RbEuO2 (mp-917136) 0.0323 0.000 3
Na3Mn2SbO6 (mp-985626) 0.6927 0.361 4
Na3Ni2SbO6 (mp-971678) 0.5633 0.000 4
Na2Li(NiO2)3 (mp-773956) 0.6265 0.031 4
Na3Co2SbO6 (mp-561940) 0.6786 0.015 4
Na3Co2SbO6 (mp-19087) 0.6030 0.000 4
SbTe (mp-7716) 0.5452 0.009 2
Bi8Se7 (mp-680214) 0.5114 0.009 2
Ag2O (mp-7711) 0.4460 0.120 2
AlCl3 (mp-25470) 0.4940 0.909 2
Sb2Te3 (mp-1201) 0.5467 0.000 2
Na6MnNi3(SbO6)2 (mp-1094109) 0.5980 0.139 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: Rb_sv Nd_3 O
Final Energy/Atom
-6.4692 eV
Corrected Energy
-27.2510 eV
Uncorrected energy = -25.8770 eV Composition-based energy adjustment (-0.687 eV/atom x 2.0 atoms) = -1.3740 eV Corrected energy = -27.2510 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 27332
Submitted by
User remarks:
  • Rubidium neodymium oxide

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)