material

ErH3
ID:

mp-1018063
DOI:

10.17188/1350134

Tags: b.c.c. atom arrangement BiF3 Erbium trihydride ErH3 hp

Material Details

Final Magnetic Moment
0.001 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
-0.638 eV

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

Energy Above Hull / Atom
0.077 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
ErH3
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

Electronic Structure

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:
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:
Visualize with ELATE
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
-23.89
Poisson's Ratio
0.40

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Sc2AlAg (mp-972907) 0.0000 0.006 3
NdZn2Cd (mp-974770) 0.0000 0.000 3
LiTm2Au (mp-976260) 0.0000 0.067 3
Re2PCl (mp-631413) 0.0000 1.533 3
LiPr2Ru (mp-861661) 0.0000 0.024 3
TiFeCoAs (mp-998974) 0.0000 0.236 4
TiGaFeCo (mp-998964) 0.0000 0.000 4
TiFeCoSb (mp-998973) 0.0000 0.186 4
TiAlFeCo (mp-998980) 0.0000 0.000 4
MnGaFeCo (mp-999552) 0.0000 0.044 4
TaW3 (mp-979289) 0.0000 0.000 2
Na3Al (mp-974270) 0.0000 0.172 2
ErMg3 (mp-862681) 0.0000 0.000 2
CrFe3 (mp-1018067) 0.0000 0.065 2
Ti3Ge (mp-998987) 0.0000 0.192 2
Cu (mp-998890) 0.0000 0.037 1
Kr (mp-974400) 0.0000 0.002 1
H2 (mp-632250) 0.0000 0.000 1
Ge (mp-998883) 0.0000 0.340 1
U (mp-108) 0.0000 0.271 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
-4.2100 eV
Corrected Energy
-16.8399 eV
-16.8399 eV = -16.8399 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 187372
Submitted by
User remarks:
  • 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)