material

Be2NiIr

ID:

mp-865229

DOI:

10.17188/1310531


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
-0.569 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
11.19 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]
Cu (mp-30) <1 1 0> <1 1 0> 0.000 166.5
Cu (mp-30) <1 0 0> <1 0 0> 0.000 117.7
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.001 152.9
GaAs (mp-2534) <1 0 0> <1 0 0> 0.001 264.9
Al (mp-134) <1 0 0> <1 0 0> 0.004 147.1
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.007 152.9
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.007 152.9
Ge (mp-32) <1 0 0> <1 0 0> 0.008 264.9
InSb (mp-20012) <1 1 0> <1 1 0> 0.008 124.9
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.013 264.9
CdTe (mp-406) <1 1 0> <1 1 0> 0.016 124.9
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.029 124.9
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.030 203.9
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.030 166.5
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.030 147.1
Ni (mp-23) <1 1 0> <1 1 0> 0.037 332.9
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.054 264.9
LiF (mp-1138) <1 1 1> <1 1 1> 0.056 203.9
C (mp-48) <0 0 1> <1 1 1> 0.057 203.9
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.061 83.2
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.064 203.9
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.066 51.0
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.068 147.1
GaSe (mp-1943) <0 0 1> <1 1 1> 0.071 51.0
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.083 147.1
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.085 291.3
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.087 124.9
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.090 176.6
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.110 124.9
PbSe (mp-2201) <1 1 1> <1 1 1> 0.110 203.9
PbSe (mp-2201) <1 1 0> <1 1 0> 0.111 166.5
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.114 152.9
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.118 249.7
SiC (mp-7631) <1 0 0> <1 0 0> 0.128 235.4
C (mp-66) <1 1 1> <1 1 1> 0.137 152.9
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.144 323.7
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.147 264.9
SiC (mp-7631) <1 0 1> <1 0 0> 0.150 235.4
SiC (mp-8062) <1 1 1> <1 1 0> 0.152 166.5
AlN (mp-661) <0 0 1> <1 0 0> 0.159 206.0
GaSb (mp-1156) <1 1 1> <1 1 1> 0.161 203.9
GaSb (mp-1156) <1 1 0> <1 1 0> 0.162 166.5
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.165 323.7
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.171 294.3
MgO (mp-1265) <1 0 0> <1 0 0> 0.177 147.1
TiO2 (mp-390) <0 0 1> <1 0 0> 0.189 29.4
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.198 51.0
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.198 41.6
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.198 29.4
TiO2 (mp-390) <1 0 0> <1 0 0> 0.202 147.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
371 139 139 -0 0 0
139 371 139 -0 0 0
139 139 371 -0 0 0
-0 -0 -0 113 0 0
0 0 0 0 113 -0
0 0 0 0 -0 113
Compliance Tensor Sij (10-12Pa-1)
3.4 -0.9 -0.9 0 0 0
-0.9 3.4 -0.9 0 0 0
-0.9 -0.9 3.4 0 0 0
0 0 0 8.8 0 0
0 0 0 0 8.8 0
0 0 0 0 0 8.8
Shear Modulus GV
114 GPa
Bulk Modulus KV
216 GPa
Shear Modulus GR
114 GPa
Bulk Modulus KR
216 GPa
Shear Modulus GVRH
114 GPa
Bulk Modulus KVRH
216 GPa
Elastic Anisotropy
0.00
Poisson's Ratio
0.27

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
PmDyCu2 (mp-983426) 0.0000 0.005 3
DyYCu2 (mp-979946) 0.0000 0.008 3
SmSnPd2 (mp-978538) 0.0000 0.002 3
Yb2AgIr (mp-865616) 0.0000 0.000 3
CaSmHg2 (mp-866014) 0.0000 0.000 3
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSnAu (mp-7554) 0.0000 0.063 4
LiMgSbPt (mp-571584) 0.0000 0.080 4
LiMgSbPd (mp-10179) 0.0000 0.067 4
LiMgSnPt (mp-11806) 0.0000 0.000 4
Tl3Zn (mp-981380) 0.0000 0.138 2
TmO3 (mp-979074) 0.0000 0.555 2
SnBi3 (mp-978882) 0.0000 0.138 2
SnAs3 (mp-978881) 0.0000 0.385 2
V3Ru (mp-865382) 0.0000 0.000 2
Br (mp-673171) 0.0000 0.616 1
Ti (mp-73) 0.0000 0.114 1
I (mp-684663) 0.0000 0.455 1
Cr (mp-90) 0.0000 0.000 1
Bi (mp-568610) 0.0000 0.153 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: Be_sv Ni_pv Ir
Final Energy/Atom
-6.1020 eV
Corrected Energy
-24.4078 eV
-24.4078 eV = -24.4078 eV (uncorrected energy)

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)