material

ErH3

ID:

mp-1018063

DOI:

10.17188/1350134


Tags: b.c.c. atom arrangement BiF3 ErH3 hp Erbium trihydride 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
-0.639 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
8.56 g/cm3

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

Decomposes To
Stable
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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

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]
GaN (mp-804) <1 1 0> <1 0 0> -0.046 233.4
YAlO3 (mp-3792) <0 1 0> <1 0 0> -0.036 77.8
CdWO4 (mp-19387) <1 0 0> <1 0 0> -0.014 155.6
BN (mp-984) <1 0 0> <1 0 0> -0.003 77.8
MgO (mp-1265) <1 1 1> <1 0 0> -0.001 155.6
Cu (mp-30) <1 1 1> <1 0 0> -0.001 181.5
NaCl (mp-22862) <1 0 0> <1 0 0> 0.000 129.7
AlN (mp-661) <1 0 0> <1 0 0> 0.000 77.8
Ag (mp-124) <1 1 0> <1 1 0> 0.000 73.4
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.001 129.7
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.002 129.7
PbSe (mp-2201) <1 1 0> <1 1 0> 0.003 110.0
Ga2O3 (mp-886) <1 0 -1> <1 1 1> 0.004 269.5
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.005 129.7
SiC (mp-7631) <1 0 0> <1 0 0> 0.007 233.4
C (mp-48) <0 0 1> <1 0 0> 0.007 233.4
GaN (mp-804) <1 0 1> <1 0 0> 0.007 285.3
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.007 183.4
TiO2 (mp-390) <0 0 1> <1 0 0> 0.008 129.7
SiC (mp-11714) <1 0 0> <1 0 0> 0.008 155.6
Al (mp-134) <1 0 0> <1 0 0> 0.010 129.7
GaSb (mp-1156) <1 1 0> <1 1 0> 0.011 110.0
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.012 207.5
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.012 181.5
Au (mp-81) <1 1 0> <1 1 0> 0.013 73.4
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.013 51.9
AlN (mp-661) <0 0 1> <1 1 1> 0.014 134.8
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.016 233.4
BN (mp-984) <0 0 1> <1 1 0> 0.017 110.0
Ni (mp-23) <1 0 0> <1 0 0> 0.018 207.5
Cu (mp-30) <1 0 0> <1 0 0> 0.019 25.9
CdSe (mp-2691) <1 1 0> <1 1 0> 0.019 110.0
CaCO3 (mp-3953) <1 0 1> <1 0 0> 0.019 181.5
MgO (mp-1265) <1 0 0> <1 0 0> 0.021 233.4
Ni (mp-23) <1 1 1> <1 0 0> 0.021 129.7
Cu (mp-30) <1 1 0> <1 1 0> 0.024 36.7
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.027 129.7
ZnO (mp-2133) <0 0 1> <1 1 1> 0.029 179.7
AlN (mp-661) <1 1 0> <1 1 0> 0.031 110.0
GaTe (mp-542812) <1 0 1> <1 1 0> 0.031 293.4
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.032 285.3
BN (mp-984) <1 0 1> <1 0 0> 0.033 259.3
Mg (mp-153) <1 0 1> <1 0 0> 0.034 285.3
WS2 (mp-224) <1 0 1> <1 0 0> 0.035 233.4
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.035 129.7
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.046 110.0
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.049 179.7
KCl (mp-23193) <1 0 0> <1 0 0> 0.051 207.5
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.052 129.7
LaF3 (mp-905) <0 0 1> <1 1 1> 0.053 44.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
91 103 103 0 0 0
103 91 103 0 0 0
103 103 91 0 0 0
0 0 0 102 0 0
0 0 0 0 102 0
0 0 0 0 0 102
Compliance Tensor Sij (10-12Pa-1)
-57.3 30.3 30.3 0 0 0
30.3 -57.3 30.3 0 0 0
30.3 30.3 -57.3 0 0 0
0 0 0 9.8 0 0
0 0 0 0 9.8 0
0 0 0 0 0 9.8
Shear Modulus GV
59 GPa
Bulk Modulus KV
99 GPa
Shear Modulus GR
-16 GPa
Bulk Modulus KR
99 GPa
Shear Modulus GVRH
22 GPa
Bulk Modulus KVRH
99 GPa
Elastic Anisotropy
-23.91
Poisson's Ratio
0.40

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Sc2AlAg (mp-972907) 0.0000 0.003 3
NdZn2Cd (mp-974770) 0.0000 0.001 3
LiTm2Au (mp-976260) 0.0000 0.066 3
Re2PCl (mp-631413) 0.0000 1.535 3
LiPr2Ru (mp-861661) 0.0000 0.000 3
TiFeCoAs (mp-998974) 0.0000 0.146 4
TiGaFeCo (mp-998964) 0.0000 0.000 4
TiFeCoSb (mp-998973) 0.0000 0.198 4
TiAlFeCo (mp-998980) 0.0000 0.000 4
MnGaFeCo (mp-999552) 0.0000 0.045 4
TaW3 (mp-979289) 0.0000 0.000 2
Na3Al (mp-974270) 0.0000 0.173 2
ErMg3 (mp-862681) 0.0000 0.000 2
CrFe3 (mp-1018067) 0.0000 0.062 2
Ti3Ge (mp-998987) 0.0000 0.192 2
Cu (mp-998890) 0.0000 0.035 1
Kr (mp-974400) 0.0000 0.002 1
H2 (mp-632250) 0.0000 0.000 1
Ge (mp-998883) 0.0000 0.346 1
U (mp-108) 0.0000 0.280 1
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: Er_3 H
Final Energy/Atom
-4.2111 eV
Corrected Energy
-16.8444 eV
-16.8444 eV = -16.8444 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 187372
Submitted by
User remarks:
  • High pressure experimental phase
  • Erbium trihydride

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)