material

ZrCoBi
ID:

mp-31451
DOI:

10.17188/1205666

Tags: Zirconium cobalt bismuthide (1/1/1)

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
-0.421 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
9.83 g/cm3

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

Decomposes To
Stable
Band Gap
1.012 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
F43m [216]
Hall
F 4 2 3
Point Group
43m
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 107120 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.

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. 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]
LiF (mp-1138) <1 1 1> <1 1 1> 0.000 202.1
GaSe (mp-1943) <0 0 1> <1 1 1> 0.001 202.1
Ag (mp-124) <1 1 0> <1 1 0> 0.001 220.0
Ag (mp-124) <1 0 0> <1 0 0> 0.001 155.6
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.002 220.0
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.002 194.5
Ni (mp-23) <1 1 0> <1 1 0> 0.003 330.1
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.008 311.2
PbSe (mp-2201) <1 1 1> <1 1 1> 0.009 67.4
PbSe (mp-2201) <1 1 0> <1 1 0> 0.009 55.0
PbSe (mp-2201) <1 0 0> <1 0 0> 0.009 38.9
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.013 155.6
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.014 67.4
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.014 67.4
CdTe (mp-406) <1 0 0> <1 0 0> 0.016 350.1
InSb (mp-20012) <1 0 0> <1 0 0> 0.027 350.1
GaSb (mp-1156) <1 1 1> <1 1 1> 0.027 67.4
GaSb (mp-1156) <1 1 0> <1 1 0> 0.028 55.0
GaSb (mp-1156) <1 0 0> <1 0 0> 0.030 38.9
Au (mp-81) <1 1 1> <1 1 1> 0.035 269.5
Au (mp-81) <1 1 0> <1 1 0> 0.036 220.0
Cu (mp-30) <1 0 0> <1 1 0> 0.037 275.1
Au (mp-81) <1 0 0> <1 0 0> 0.038 155.6
CdSe (mp-2691) <1 1 1> <1 1 1> 0.050 67.4
CdSe (mp-2691) <1 1 0> <1 1 0> 0.051 55.0
CsI (mp-614603) <1 0 0> <1 0 0> 0.052 311.2
CdSe (mp-2691) <1 0 0> <1 0 0> 0.054 38.9
Cu (mp-30) <1 1 1> <1 1 1> 0.063 67.4
Cu (mp-30) <1 1 0> <1 1 0> 0.065 55.0
AlN (mp-661) <0 0 1> <1 0 0> 0.069 272.3
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.078 165.0
TiO2 (mp-2657) <1 1 1> <1 1 1> 0.079 202.1
Mg (mp-153) <0 0 1> <1 1 1> 0.081 269.5
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.081 116.7
ZnO (mp-2133) <1 0 1> <1 1 0> 0.095 275.1
MgO (mp-1265) <1 0 0> <1 0 0> 0.096 311.2
Ga2O3 (mp-886) <1 0 0> <1 1 1> 0.096 269.5
GaN (mp-804) <0 0 1> <1 0 0> 0.096 311.2
WS2 (mp-224) <0 0 1> <1 0 0> 0.104 311.2
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.105 311.2
ZnO (mp-2133) <1 1 0> <1 1 0> 0.113 330.1
ZnO (mp-2133) <1 1 1> <1 1 0> 0.125 220.0
Te2W (mp-22693) <0 1 0> <1 1 1> 0.139 269.5
Te2Mo (mp-602) <1 0 0> <1 1 1> 0.155 269.5
SiC (mp-7631) <1 1 0> <1 1 0> 0.159 165.0
SiC (mp-8062) <1 1 0> <1 1 0> 0.164 55.0
SiC (mp-8062) <1 0 0> <1 0 0> 0.174 38.9
CdS (mp-672) <0 0 1> <1 1 1> 0.175 202.1
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.176 155.6
C (mp-66) <1 1 1> <1 1 1> 0.178 67.4
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
229 61 61 0 0 0
61 229 61 0 0 0
61 61 229 0 0 0
0 0 0 51 0 0
0 0 0 0 51 0
0 0 0 0 0 51
Compliance Tensor Sij (10-12Pa-1)
4.9 -1 -1 0 0 0
-1 4.9 -1 0 0 0
-1 -1 4.9 0 0 0
0 0 0 19.6 0 0
0 0 0 0 19.6 0
0 0 0 0 0 19.6
Shear Modulus GV
64 GPa
Bulk Modulus KV
117 GPa
Shear Modulus GR
60 GPa
Bulk Modulus KR
117 GPa
Shear Modulus GVRH
62 GPa
Bulk Modulus KVRH
117 GPa
Elastic Anisotropy
0.30
Poisson's Ratio
0.27

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 -0.68528 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.68528 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 -0.68528
Piezoelectric Modulus ‖eij‖max
0.68528 C/m2
Crystallographic Direction vmax
1.00000
0.00000
0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
20.93 0.00 0.00
0.00 20.93 0.00
0.00 0.00 20.93
Dielectric Tensor εij (total)
30.72 0.00 0.00
0.00 30.72 0.00
0.00 0.00 30.72
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
20.93
Polycrystalline dielectric constant εpoly
(total)
30.72
Refractive Index n
4.57
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
MgSbPd (mp-10183) 0.0000 0.000 3
TiFeSb (mp-10755) 0.0000 0.000 3
LiGaSi (mp-11390) 0.0000 0.047 3
YbCuGe (mp-13306) 0.0000 0.162 3
ZrSnPd (mp-22689) 0.0000 0.532 3
Ga2Pt (mp-22095) 0.0000 0.000 2
TiF2 (mp-282) 0.0000 0.248 2
PuO2 (mp-1959) 0.0000 0.000 2
TbO2 (mp-2458) 0.0000 0.129 2
H2Se (mp-24420) 0.0000 0.701 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: Zr_sv Co Bi
Final Energy/Atom
-6.9363 eV
Corrected Energy
-20.8090 eV
-20.8090 eV = -20.8090 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 107120
Submitted by
User remarks:
  • Zirconium cobalt bismuthide (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)