material

BaZnBi2
ID:

mp-30427
DOI:

10.17188/1204836

Tags: Barium bismuth zinc (1/2/1)

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
NM
Formation Energy / Atom
-0.472 eV

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

Energy Above Hull / Atom
0.017 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
7.75 g/cm3

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

Decomposes To
BaZn13 + Ba2Bi3 + Bi
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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

Electronic Structure

Topological data for ICSD ID 58638 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

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]
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.000 197.3
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.002 109.6
CdTe (mp-406) <1 0 0> <0 0 1> 0.002 43.8
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.006 131.5
InSb (mp-20012) <1 0 0> <0 0 1> 0.006 43.8
CdTe (mp-406) <1 1 1> <1 0 0> 0.009 227.2
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.012 21.9
InSb (mp-20012) <1 1 1> <1 0 0> 0.013 227.2
GaSe (mp-1943) <0 0 1> <0 0 1> 0.017 241.2
Ge (mp-32) <1 1 0> <0 0 1> 0.022 328.8
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.025 285.0
LiF (mp-1138) <1 1 0> <0 0 1> 0.029 328.8
Au (mp-81) <1 0 0> <0 0 1> 0.030 87.7
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.030 109.6
GaAs (mp-2534) <1 1 0> <0 0 1> 0.031 328.8
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.033 153.5
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.033 153.5
Te2Mo (mp-602) <0 0 1> <1 0 1> 0.036 231.4
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.043 43.8
SiC (mp-7631) <0 0 1> <0 0 1> 0.044 175.4
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.046 328.8
SiC (mp-11714) <0 0 1> <0 0 1> 0.047 175.4
Ni (mp-23) <1 0 0> <0 0 1> 0.052 109.6
TePb (mp-19717) <1 1 0> <0 0 1> 0.053 306.9
InP (mp-20351) <1 0 0> <0 0 1> 0.064 175.4
C (mp-48) <1 0 0> <0 0 1> 0.078 328.8
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.080 21.9
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.080 175.4
Ag (mp-124) <1 0 0> <0 0 1> 0.081 87.7
Cu (mp-30) <1 1 0> <0 0 1> 0.082 350.8
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.094 175.4
ZnO (mp-2133) <1 0 1> <0 0 1> 0.097 241.2
AlN (mp-661) <1 0 0> <0 0 1> 0.106 285.0
CdTe (mp-406) <1 1 0> <0 0 1> 0.106 306.9
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.113 306.9
SiC (mp-8062) <1 0 0> <0 0 1> 0.118 175.4
InSb (mp-20012) <1 1 0> <0 0 1> 0.122 306.9
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.128 350.8
AlN (mp-661) <0 0 1> <0 0 1> 0.131 175.4
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.132 109.6
TePb (mp-19717) <1 0 0> <0 0 1> 0.132 43.8
WSe2 (mp-1821) <1 0 0> <0 0 1> 0.141 197.3
PbSe (mp-2201) <1 0 0> <0 0 1> 0.145 197.3
Al (mp-134) <1 1 0> <0 0 1> 0.171 328.8
BN (mp-984) <0 0 1> <0 0 1> 0.187 350.8
GaSb (mp-1156) <1 0 0> <0 0 1> 0.188 197.3
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.201 285.0
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.211 285.0
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.212 263.1
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.219 109.6
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
69 26 20 0 0 0
26 69 20 0 0 0
20 20 36 0 0 0
0 0 0 17 0 0
0 0 0 0 17 0
0 0 0 0 0 30
Compliance Tensor Sij (10-12Pa-1)
18.5 -4.7 -7.8 0 0 0
-4.7 18.5 -7.8 0 0 0
-7.8 -7.8 36.9 0 0 0
0 0 0 60.3 0 0
0 0 0 0 60.3 0
0 0 0 0 0 33.4
Shear Modulus GV
20 GPa
Bulk Modulus KV
34 GPa
Shear Modulus GR
18 GPa
Bulk Modulus KR
30 GPa
Shear Modulus GVRH
19 GPa
Bulk Modulus KVRH
32 GPa
Elastic Anisotropy
0.67
Poisson's Ratio
0.25

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
SmCuP2 (mp-8287) 0.2512 0.000 3
BaCdBi2 (mp-30426) 0.3331 0.000 3
BaMnSb2 (mp-29206) 0.3658 0.341 3
SrMnBi2 (mp-29207) 0.3613 0.104 3
BaMnBi2 (mp-1079799) 0.3292 0.533 3
ZrCuSiP (mp-20588) 0.7075 0.000 4
KEu(CuTe2)2 (mp-624928) 0.7006 0.017 4
U2Cu2As3O (mp-572929) 0.6356 0.000 4
SrAgSF (mp-1078562) 0.6933 0.005 4
ThAgPO (mp-1079993) 0.6586 0.010 4
Bi3O2 (mp-1022722) 0.7225 0.125 2
Ce8Fe8As8O7F (mp-705511) 0.7365 0.099 5
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: Ba_sv Zn Bi
Final Energy/Atom
-3.2102 eV
Corrected Energy
-25.6818 eV
Uncorrected energy = -25.6818 eV Corrected energy = -25.6818 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 58638
Submitted by
User remarks:
  • Barium bismuth zinc (1/2/1)

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)