material

CsHO

ID:

mp-625136

DOI:

10.17188/1278306


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
-1.549 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
4.04 g/cm3

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

Decomposes To
Stable
Band Gap
3.433 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
Cmc21 [36]
Hall
C 2c 2
Point Group
mm2
Crystal System
orthorhombic

Electronic Structure

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
KCl (mp-23193) <1 1 0> <1 0 1> 0.001 231.6
YVO4 (mp-19133) <1 0 0> <1 0 1> 0.005 231.6
Al (mp-134) <1 0 0> <0 1 0> 0.009 81.6
MgO (mp-1265) <1 0 0> <0 1 0> 0.009 163.3
C (mp-66) <1 0 0> <0 1 0> 0.010 102.0
KCl (mp-23193) <1 0 0> <0 1 0> 0.011 40.8
KTaO3 (mp-3614) <1 0 0> <0 1 0> 0.012 81.6
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.013 271.2
LiGaO2 (mp-5854) <0 0 1> <0 1 0> 0.014 306.1
CdS (mp-672) <1 0 0> <0 1 0> 0.015 347.0
NaCl (mp-22862) <1 0 0> <0 1 0> 0.017 163.3
MgAl2O4 (mp-3536) <1 0 0> <0 1 0> 0.017 265.3
WS2 (mp-224) <1 0 1> <0 1 0> 0.019 183.7
KP(HO2)2 (mp-23959) <0 0 1> <0 1 0> 0.019 306.1
GaN (mp-804) <0 0 1> <0 1 0> 0.020 142.9
KP(HO2)2 (mp-23959) <0 1 0> <0 1 0> 0.020 306.1
GdScO3 (mp-5690) <1 1 1> <0 0 1> 0.020 217.0
MgO (mp-1265) <1 1 0> <0 1 1> 0.021 231.8
LiTaO3 (mp-3666) <0 0 1> <0 1 1> 0.022 115.9
CsI (mp-614603) <1 1 0> <0 1 1> 0.025 173.9
Mg (mp-153) <1 0 0> <1 0 1> 0.025 231.6
Ni (mp-23) <1 1 0> <0 1 0> 0.025 326.6
YAlO3 (mp-3792) <0 0 1> <0 1 0> 0.026 367.4
MoS2 (mp-1434) <1 0 1> <1 0 0> 0.026 274.7
ZnSe (mp-1190) <1 0 0> <0 1 0> 0.026 163.3
Te2W (mp-22693) <0 0 1> <1 0 1> 0.027 154.4
Fe2O3 (mp-24972) <0 0 1> <0 1 1> 0.027 115.9
CaF2 (mp-2741) <1 1 0> <0 1 1> 0.028 173.9
TeO2 (mp-2125) <1 0 1> <0 1 0> 0.030 306.1
TeO2 (mp-2125) <0 1 1> <0 1 0> 0.033 306.1
BaTiO3 (mp-5986) <1 1 0> <0 1 0> 0.033 265.3
Te2Mo (mp-602) <0 0 1> <0 1 1> 0.034 289.8
LiGaO2 (mp-5854) <1 0 0> <0 1 0> 0.034 244.9
Fe2O3 (mp-24972) <1 1 0> <0 1 0> 0.034 122.5
GaAs (mp-2534) <1 0 0> <0 1 0> 0.035 163.3
WS2 (mp-224) <0 0 1> <0 1 0> 0.036 142.9
Mg (mp-153) <1 1 1> <0 0 1> 0.036 271.2
MoS2 (mp-1434) <0 0 1> <0 1 0> 0.036 142.9
CdS (mp-672) <1 1 0> <0 1 0> 0.037 347.0
GaP (mp-2490) <1 1 0> <0 1 1> 0.037 173.9
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.038 154.4
SiC (mp-8062) <1 1 1> <0 1 0> 0.038 367.4
TiO2 (mp-2657) <1 1 1> <0 1 0> 0.038 204.1
GaN (mp-804) <1 1 1> <0 0 1> 0.039 271.2
WS2 (mp-224) <1 0 0> <0 1 0> 0.039 183.7
GaAs (mp-2534) <1 1 0> <0 1 0> 0.040 326.6
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.040 271.2
TeO2 (mp-2125) <0 1 0> <0 0 1> 0.040 271.2
BaF2 (mp-1029) <1 1 1> <0 1 0> 0.041 204.1
CeO2 (mp-20194) <1 0 0> <0 1 0> 0.041 265.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
29 13 13 0 0 0
13 24 8 0 0 0
13 8 34 0 0 0
0 0 0 4 0 0
0 0 0 0 11 0
0 0 0 0 0 12
Compliance Tensor Sij (10-12Pa-1)
51.6 -22.5 -14.9 0 0 0
-22.5 54.6 -3.6 0 0 0
-14.9 -3.6 36 0 0 0
0 0 0 264 0 0
0 0 0 0 88.8 0
0 0 0 0 0 86.3
Shear Modulus GV
9 GPa
Bulk Modulus KV
17 GPa
Shear Modulus GR
7 GPa
Bulk Modulus KR
17 GPa
Shear Modulus GVRH
8 GPa
Bulk Modulus KVRH
17 GPa
Elastic Anisotropy
1.10
Poisson's Ratio
0.29

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
-0.04717 -0.17945 -0.38098 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.61066
0.00000 0.00000 0.00000 0.00000 -0.21534 0.00000
Piezoelectric Modulus ‖eijmax
0.61066 C/m2
Crystallographic Direction vmax
0.00000
1.00000
0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
2.72 0.00 0.00
0.00 2.95 0.00
0.00 0.00 2.75
Dielectric Tensor εij (total)
15.49 0.00 0.00
0.00 105.48 0.00
0.00 0.00 16.65
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.81
Polycrystalline dielectric constant εpoly
(total)
45.87
Refractive Index n
1.68
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
KHO (mp-642817) 0.4470 0.002 3
RbHO (mp-626721) 0.4201 0.001 3
Tm(HO)3 (mp-625465) 0.5061 0.035 3
KHO (mp-626785) 0.2798 0.000 3
RbHO (mp-626620) 0.2043 0.000 3
Rb2HBrO (mp-24007) 0.6011 0.000 4
NdH2ClO2 (mp-24124) 0.7128 0.000 4
SmH2ClO2 (mp-757145) 0.7446 0.000 4
K2HBrO (mp-24589) 0.6061 0.000 4
LuH2ClO2 (mp-1095529) 0.7453 0.001 4
SnH4 (mp-978992) 0.5516 0.074 2
CaC2 (mp-642822) 0.6125 0.021 2
CaC2 (mp-1071152) 0.5940 0.981 2
CaC2 (mp-917) 0.6053 0.011 2
SnH4 (mp-1079902) 0.6563 0.068 2
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: Cs_sv H O
Final Energy/Atom
-4.3424 eV
Corrected Energy
-27.4589 eV
-27.4589 eV = -26.0543 eV (uncorrected energy) - 1.4046 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)