material

SrCuBi
ID:

mp-30451
DOI:

10.17188/1204859

Tags: Bismuth copper strontium (1/1/1)

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
-0.518 eV

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

Energy Above Hull / Atom
0.035 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
7.06 g/cm3

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

Decomposes To
Sr11Bi10 + Sr2Bi3 + Cu
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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

Electronic Structure

Topological data for ICSD ID 58777 from Topological Materials Database
Topological Classification
SM*
Subclassification
ES†
Crossing Type
Line
* Semimetal
† Enforced Semimetal with Line or Plane degeneracy

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%)

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]
SiC (mp-8062) <1 1 1> <0 0 1> 0.000 132.9
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.002 75.9
CdTe (mp-406) <1 1 1> <0 0 1> 0.003 75.9
Ag (mp-124) <1 1 1> <0 0 1> 0.004 360.7
Au (mp-81) <1 1 1> <0 0 1> 0.004 360.7
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.005 57.0
InSb (mp-20012) <1 1 1> <0 0 1> 0.007 75.9
GaN (mp-804) <0 0 1> <0 0 1> 0.008 170.9
InP (mp-20351) <1 1 1> <0 0 1> 0.009 246.8
AlN (mp-661) <0 0 1> <0 0 1> 0.012 75.9
MgF2 (mp-1249) <1 0 1> <1 0 1> 0.016 183.6
GaAs (mp-2534) <1 1 1> <0 0 1> 0.018 57.0
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.026 292.5
Cu (mp-30) <1 1 0> <1 0 0> 0.028 167.2
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.034 151.9
BaF2 (mp-1029) <1 1 0> <1 0 0> 0.036 167.2
BN (mp-984) <0 0 1> <0 0 1> 0.038 170.9
C (mp-48) <0 0 1> <0 0 1> 0.039 132.9
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.040 41.8
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.046 189.8
TePb (mp-19717) <1 0 0> <0 0 1> 0.054 303.7
ZrO2 (mp-2858) <0 1 1> <1 0 1> 0.056 275.4
TePb (mp-19717) <1 1 0> <1 0 1> 0.056 183.6
Ge (mp-32) <1 1 1> <0 0 1> 0.058 57.0
C (mp-66) <1 0 0> <1 0 0> 0.058 292.5
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.070 75.9
Ni (mp-23) <1 1 0> <1 0 1> 0.072 137.7
GaN (mp-804) <1 0 1> <1 1 0> 0.072 289.5
TiO2 (mp-2657) <1 1 0> <1 1 0> 0.072 289.5
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.077 208.9
PbS (mp-21276) <1 1 1> <0 0 1> 0.079 246.8
LiTaO3 (mp-3666) <1 1 0> <1 0 0> 0.079 125.4
PbSe (mp-2201) <1 1 0> <1 0 0> 0.097 167.2
TeO2 (mp-2125) <1 1 0> <1 1 1> 0.100 299.3
BN (mp-984) <1 0 1> <1 1 1> 0.104 224.5
CdTe (mp-406) <1 1 0> <1 0 1> 0.112 183.6
SiO2 (mp-6930) <1 0 0> <1 1 1> 0.119 224.5
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.124 217.1
CdTe (mp-406) <1 0 0> <0 0 1> 0.125 303.7
NaCl (mp-22862) <1 1 1> <0 0 1> 0.125 57.0
GaSb (mp-1156) <1 1 0> <1 0 0> 0.126 167.2
InSb (mp-20012) <1 1 0> <1 0 1> 0.127 183.6
MgF2 (mp-1249) <1 1 0> <1 0 1> 0.140 183.6
LiF (mp-1138) <1 1 0> <0 0 1> 0.141 94.9
NaCl (mp-22862) <1 1 0> <0 0 1> 0.141 227.8
LiNbO3 (mp-3731) <1 1 0> <1 0 0> 0.142 125.4
InSb (mp-20012) <1 0 0> <0 0 1> 0.145 303.7
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.145 208.9
CdSe (mp-2691) <1 1 0> <1 0 0> 0.153 167.2
GdScO3 (mp-5690) <1 0 1> <1 0 1> 0.157 229.5
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
98 33 18 0 0 0
33 98 18 0 0 0
18 18 52 0 0 0
0 0 0 23 0 0
0 0 0 0 23 0
0 0 0 0 0 32
Compliance Tensor Sij (10-12Pa-1)
11.9 -3.5 -2.9 0 0 0
-3.5 11.9 -2.9 0 0 0
-2.9 -2.9 21.1 0 0 0
0 0 0 42.8 0 0
0 0 0 0 42.8 0
0 0 0 0 0 30.8
Shear Modulus GV
28 GPa
Bulk Modulus KV
43 GPa
Shear Modulus GR
27 GPa
Bulk Modulus KR
38 GPa
Shear Modulus GVRH
27 GPa
Bulk Modulus KVRH
40 GPa
Elastic Anisotropy
0.37
Poisson's Ratio
0.22

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
PrCuSi (mp-8119) 0.0138 0.000 3
PrNiSb (mp-1024955) 0.0041 0.000 3
CaZnGe (mp-16263) 0.0040 0.000 3
SmPPt (mp-10738) 0.0110 0.000 3
EuPAu (mp-22783) 0.0110 0.000 3
USi2 (mp-980) 0.0143 0.024 2
DySi2 (mp-993) 0.0000 0.080 2
PuSi2 (mp-10186) 0.0175 0.012 2
HoSi2 (mp-1752) 0.0144 0.087 2
ErSi2 (mp-2145) 0.0150 0.059 2
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: Sr_sv Cu_pv Bi
Final Energy/Atom
-3.7438 eV
Corrected Energy
-22.4629 eV
-22.4629 eV = -22.4629 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 58777
Submitted by
User remarks:
  • Bismuth copper strontium (1/1/1)

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)