material

CsHF2

ID:

mp-24668

DOI:

10.17188/1200187


Tags: Cesium hydrogen fluoride - alpha

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
-2.536 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
3.70 g/cm3

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

Decomposes To
Stable
Band Gap
6.519 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
I4/mcm [140]
Hall
-I 4 2c
Point Group
4/mmm
Crystal System
tetragonal

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 ↑ ↓

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]
Ag (mp-124) <1 0 0> <0 0 1> 0.000 155.7
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.000 194.6
CdTe (mp-406) <1 0 0> <0 0 1> 0.002 350.3
PbSe (mp-2201) <1 0 0> <0 0 1> 0.002 38.9
MgF2 (mp-1249) <1 1 1> <1 1 1> 0.002 240.2
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.003 155.7
InSb (mp-20012) <1 0 0> <0 0 1> 0.003 350.3
AlN (mp-661) <1 0 0> <1 0 1> 0.004 62.9
Au (mp-81) <1 0 0> <0 0 1> 0.004 155.7
GaSb (mp-1156) <1 0 0> <0 0 1> 0.006 38.9
AlN (mp-661) <0 0 1> <0 0 1> 0.006 272.5
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.007 116.8
SiC (mp-7631) <1 0 0> <1 0 1> 0.008 188.8
SiC (mp-11714) <1 0 0> <1 0 1> 0.009 62.9
CdSe (mp-2691) <1 0 0> <0 0 1> 0.010 38.9
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.011 247.3
GaN (mp-804) <0 0 1> <0 0 1> 0.013 311.4
MoSe2 (mp-1634) <1 0 1> <1 0 1> 0.016 314.7
MgO (mp-1265) <1 0 0> <0 0 1> 0.017 311.4
CsI (mp-614603) <1 0 0> <1 0 0> 0.018 247.3
SiC (mp-8062) <1 1 0> <1 0 1> 0.023 188.8
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.024 155.7
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.025 251.8
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.028 38.9
SiC (mp-8062) <1 0 0> <0 0 1> 0.029 38.9
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.030 247.3
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.031 350.3
Te2Mo (mp-602) <1 1 0> <1 0 1> 0.031 188.8
TePb (mp-19717) <1 0 0> <0 0 1> 0.033 350.3
Te2Mo (mp-602) <1 0 1> <1 1 0> 0.036 279.8
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.038 279.8
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.038 98.9
Te2W (mp-22693) <0 0 1> <0 0 1> 0.040 155.7
Te2W (mp-22693) <1 0 1> <1 0 0> 0.040 98.9
BN (mp-984) <1 0 1> <1 0 0> 0.041 98.9
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.042 38.9
YVO4 (mp-19133) <0 0 1> <1 0 1> 0.042 314.7
GaSe (mp-1943) <0 0 1> <1 0 0> 0.046 346.3
BN (mp-984) <1 1 1> <0 0 1> 0.047 272.5
InAs (mp-20305) <1 0 0> <0 0 1> 0.047 38.9
GaN (mp-804) <1 0 0> <1 0 1> 0.047 188.8
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.048 98.9
SiC (mp-7631) <1 0 1> <1 0 1> 0.049 188.8
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.049 194.6
Cu (mp-30) <1 1 0> <0 0 1> 0.049 272.5
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.050 247.3
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.051 272.5
MoSe2 (mp-1634) <1 0 0> <1 0 1> 0.051 314.7
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.053 346.3
ZnO (mp-2133) <1 0 0> <1 0 1> 0.054 188.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
28 18 12 0 0 0
18 28 12 0 0 0
12 12 37 0 0 0
0 0 0 5 0 0
0 0 0 0 5 0
0 0 0 0 0 12
Compliance Tensor Sij (10-12Pa-1)
59.7 -33.8 -8 0 0 0
-33.8 59.7 -8 0 0 0
-8 -8 31.7 0 0 0
0 0 0 186.9 0 0
0 0 0 0 186.9 0
0 0 0 0 0 82.2
Shear Modulus GV
8 GPa
Bulk Modulus KV
20 GPa
Shear Modulus GR
7 GPa
Bulk Modulus KR
19 GPa
Shear Modulus GVRH
8 GPa
Bulk Modulus KVRH
19 GPa
Elastic Anisotropy
0.88
Poisson's Ratio
0.33

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
2.11 -0.00 0.00
-0.00 2.11 -0.00
0.00 -0.00 2.05
Dielectric Tensor εij (total)
19.80 -0.00 0.00
-0.00 19.80 -0.00
0.00 -0.00 14.29
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.09
Polycrystalline dielectric constant εpoly
(total)
17.96
Refractive Index n
1.45
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
KHF2 (mp-23846) 0.1921 0.000 3
CsSrN9 (mp-29228) 0.5471 0.009 3
Rb2IN3 (mp-29456) 0.6871 0.010 3
RbHF2 (mp-29764) 0.1326 0.000 3
RbHF2 (mp-677103) 0.1972 0.000 3
KCSN (mp-6511) 0.5963 0.005 4
PbC2(SN)2 (mp-20605) 0.6843 0.142 4
EuC2(SN)2 (mp-22175) 0.7310 0.079 4
SrC2(SN)2 (mp-10927) 0.7145 0.035 4
BaC2(SN)2 (mp-10928) 0.6611 0.018 4
CaN6 (mp-676) 0.4952 0.000 2
CsN3 (mp-510557) 0.1750 0.000 2
RbN3 (mp-743) 0.2370 0.000 2
TlN3 (mp-870) 0.3044 0.045 2
KN3 (mp-827) 0.2774 0.000 2
Cs5Ag4C8IN8 (mp-683972) 0.7246 0.134 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: H F Cs_sv
Final Energy/Atom
-4.2799 eV
Corrected Energy
-34.2391 eV
-34.2391 eV = -34.2391 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 45858
Submitted by
User remarks:
  • Cesium hydrogen fluoride - alpha

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)