material

RbCaAs

ID:

mp-9845

DOI:

10.17188/1316571


Tags: Rubidium calcium arsenide High pressure experimental phase

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
Non-magnetic
Formation Energy / Atom
-0.843 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
3.10 g/cm3

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

Decomposes To
Stable
Band Gap
1.301 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/nmm [129]
Hall
P 4ab 2ab 1ab
Point Group
4/mmm
Crystal System
tetragonal

Band Structure

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

sign indicates spin ↑ ↓

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. 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:
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) <1 1 0> <1 0 1> 247.0
AlN (mp-661) <0 0 1> <1 0 0> 331.9
AlN (mp-661) <1 0 0> <1 0 0> 207.5
AlN (mp-661) <1 0 1> <1 0 0> 166.0
AlN (mp-661) <1 1 0> <1 1 0> 293.4
AlN (mp-661) <1 1 1> <1 0 0> 83.0
CeO2 (mp-20194) <1 0 0> <0 0 1> 241.2
GaAs (mp-2534) <1 0 0> <0 0 1> 134.0
GaAs (mp-2534) <1 1 0> <1 1 0> 234.7
BaF2 (mp-1029) <1 0 0> <0 0 1> 348.3
BaF2 (mp-1029) <1 1 0> <1 1 1> 322.5
GaN (mp-804) <0 0 1> <1 0 0> 290.4
GaN (mp-804) <1 0 0> <1 0 1> 49.4
GaN (mp-804) <1 0 1> <1 0 0> 166.0
GaN (mp-804) <1 1 0> <1 0 1> 148.2
SiO2 (mp-6930) <0 0 1> <1 0 1> 345.7
SiO2 (mp-6930) <1 0 0> <1 1 0> 293.4
SiO2 (mp-6930) <1 0 1> <1 0 0> 248.9
SiO2 (mp-6930) <1 1 0> <1 0 0> 331.9
KCl (mp-23193) <1 0 0> <0 0 1> 214.4
KCl (mp-23193) <1 1 0> <1 0 1> 296.3
DyScO3 (mp-31120) <0 1 0> <1 1 0> 176.0
DyScO3 (mp-31120) <1 0 0> <1 1 0> 234.7
DyScO3 (mp-31120) <1 1 0> <1 0 0> 124.5
InAs (mp-20305) <1 0 0> <0 0 1> 348.3
InAs (mp-20305) <1 1 0> <1 1 1> 322.5
ZnSe (mp-1190) <1 0 0> <0 0 1> 134.0
ZnSe (mp-1190) <1 1 0> <1 1 0> 234.7
KTaO3 (mp-3614) <1 0 0> <0 0 1> 134.0
CdS (mp-672) <0 0 1> <0 0 1> 294.7
CdS (mp-672) <1 0 0> <1 0 1> 197.6
CdS (mp-672) <1 0 1> <1 1 0> 234.7
CdS (mp-672) <1 1 0> <1 1 1> 258.0
LiF (mp-1138) <1 0 0> <0 0 1> 134.0
Te2W (mp-22693) <0 0 1> <1 0 1> 197.6
YVO4 (mp-19133) <0 0 1> <0 0 1> 53.6
YVO4 (mp-19133) <1 0 0> <1 1 0> 234.7
YVO4 (mp-19133) <1 0 1> <0 0 1> 214.4
YVO4 (mp-19133) <1 1 0> <1 0 1> 197.6
TePb (mp-19717) <1 0 0> <0 0 1> 214.4
TePb (mp-19717) <1 1 0> <1 0 1> 247.0
Te2Mo (mp-602) <0 0 1> <0 0 1> 134.0
Ag (mp-124) <1 0 0> <0 0 1> 134.0
Ag (mp-124) <1 1 0> <1 1 0> 293.4
Ag (mp-124) <1 1 1> <0 0 1> 214.4
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 321.5
GaSe (mp-1943) <0 0 1> <0 0 1> 268.0
BN (mp-984) <0 0 1> <1 1 0> 176.0
BN (mp-984) <1 0 0> <0 0 1> 80.4
BN (mp-984) <1 0 1> <1 0 1> 247.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
49 11 21 0 0 0
11 49 21 0 0 0
21 21 38 0 0 0
0 0 0 6 0 0
0 0 0 0 6 0
0 0 0 0 0 19
Compliance Tensor Sij (10-12Pa-1)
26.4 0.3 -14.6 0 0 0
0.3 26.4 -14.6 0 0 0
-14.6 -14.6 42.5 0 0 0
0 0 0 161.7 0 0
0 0 0 0 161.7 0
0 0 0 0 0 53.7
Shear Modulus GV
12 GPa
Bulk Modulus KV
27 GPa
Shear Modulus GR
9 GPa
Bulk Modulus KR
27 GPa
Shear Modulus GVRH
11 GPa
Bulk Modulus KVRH
27 GPa
Elastic Anisotropy
1.40
Poisson's Ratio
0.33

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
RbNaO (mp-8453) 0.4009 0.012 3
KNaO (mp-6948) 0.2975 0.015 3
LiFeP (mp-20049) 0.4718 0.000 3
RbCaSb (mp-9846) 0.2579 0.000 3
KCaBi (mp-773137) 0.3387 0.000 3
Na2LiAlP2 (mp-9719) 0.6221 0.000 4
K2NaInP2 (mp-21511) 0.6879 0.000 4
KNa4SnSb3 (mp-6758) 0.7369 0.004 4
K3Na2SnAs3 (mp-18447) 0.6771 0.000 4
K3Na2SnP3 (mp-16847) 0.6873 0.000 4
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: Ca_sv As Rb_sv
Final Energy/Atom
-3.3925 eV
Corrected Energy
-20.3551 eV
-20.3551 eV = -20.3551 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 409177
Submitted by
User remarks:
  • Rubidium calcium arsenide
  • High pressure experimental phase

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)