material

Be2IrPt

ID:

mp-867280

DOI:

10.17188/1311948


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
-0.705 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
15.01 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

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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.000 165.3
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.000 286.2
Ag (mp-124) <1 1 0> <1 1 0> 0.005 269.9
Au (mp-81) <1 1 0> <1 1 0> 0.009 269.9
MgO (mp-1265) <1 1 1> <1 1 1> 0.009 220.3
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.015 63.6
C (mp-66) <1 0 0> <1 0 0> 0.020 63.6
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.023 165.3
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.025 134.9
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.029 95.4
BN (mp-984) <1 0 1> <1 1 0> 0.042 179.9
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.044 220.3
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.048 63.6
GaSe (mp-1943) <0 0 1> <1 1 1> 0.049 165.3
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.051 159.0
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.053 31.8
PbS (mp-21276) <1 0 0> <1 0 0> 0.054 286.2
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.066 159.0
CdS (mp-672) <1 0 0> <1 1 0> 0.070 314.8
InP (mp-20351) <1 0 0> <1 0 0> 0.072 286.2
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.088 63.6
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.128 220.3
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.159 190.8
ZnO (mp-2133) <1 1 0> <1 1 0> 0.159 90.0
ZnO (mp-2133) <1 1 1> <1 1 0> 0.160 314.8
C (mp-48) <0 0 1> <1 1 0> 0.185 314.8
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.190 269.9
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.198 222.6
GaN (mp-804) <1 0 0> <1 0 0> 0.221 254.4
Au (mp-81) <1 0 0> <1 0 0> 0.242 159.0
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.244 318.0
TePb (mp-19717) <1 1 1> <1 1 1> 0.268 220.3
TePb (mp-19717) <1 1 0> <1 1 0> 0.274 179.9
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.294 159.0
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.299 286.2
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.309 286.2
Al (mp-134) <1 1 1> <1 0 0> 0.311 222.6
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.322 286.2
NaCl (mp-22862) <1 1 1> <1 1 1> 0.330 55.1
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.336 254.4
NaCl (mp-22862) <1 1 0> <1 1 0> 0.338 45.0
NaCl (mp-22862) <1 0 0> <1 0 0> 0.359 31.8
AlN (mp-661) <0 0 1> <1 0 0> 0.392 318.0
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.393 254.4
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.409 314.8
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.425 330.5
Ag (mp-124) <1 0 0> <1 0 0> 0.429 159.0
C (mp-48) <1 0 1> <1 0 0> 0.442 254.4
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.459 45.0
BN (mp-984) <1 0 0> <1 0 0> 0.460 95.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
469 126 126 0 0 0
126 469 126 0 0 0
126 126 469 0 0 0
0 0 0 101 0 0
0 0 0 0 101 0
0 0 0 0 0 101
Compliance Tensor Sij (10-12Pa-1)
2.4 -0.5 -0.5 0 0 0
-0.5 2.4 -0.5 0 0 0
-0.5 -0.5 2.4 0 0 0
0 0 0 9.9 0 0
0 0 0 0 9.9 0
0 0 0 0 0 9.9
Shear Modulus GV
129 GPa
Bulk Modulus KV
240 GPa
Shear Modulus GR
121 GPa
Bulk Modulus KR
240 GPa
Shear Modulus GVRH
125 GPa
Bulk Modulus KVRH
240 GPa
Elastic Anisotropy
0.34
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSbPt (mp-571584) 0.0000 0.080 4
TiFeCoAs (mp-998974) 0.0000 0.146 4
LiMgSbPd (mp-10179) 0.0000 0.067 4
MnGaFeCo (mp-999552) 0.0000 0.045 4
Eu3Re (mp-1006150) 0.0000 0.682 2
Si3Ge (mp-972751) 0.0000 0.539 2
FeAg3 (mp-973533) 0.0000 0.348 2
Li3Ag (mp-865875) 0.0000 0.003 2
ScZn3 (mp-973143) 0.0000 0.017 2
Ba2AsAu (mp-861937) 0.0000 0.000 3
CaMgTl2 (mp-867266) 0.0000 0.000 3
HoZnRh2 (mp-864624) 0.0000 0.000 3
SrCdHg2 (mp-867179) 0.0000 0.002 3
V2ReTc (mp-981377) 0.0000 0.000 3
Be (mp-20) 0.0000 0.108 1
Nb (mp-75) 0.0000 0.000 1
Bi (mp-568610) 0.0000 0.153 1
Br (mp-673171) 0.0000 0.616 1
I (mp-684663) 0.0000 0.455 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 Ir Pt
Final Energy/Atom
-6.3064 eV
Corrected Energy
-25.2255 eV
-25.2255 eV = -25.2255 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)