material

Ca5Bi3

ID:

mp-27145

DOI:

10.17188/1201326


Tags: Bismuth calcium (3:5) High pressure experimental phase Calcium bismuthide (5/3)

Material Details

Final Magnetic Moment
3.995 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
-0.828 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
5.16 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

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%)

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]
PbS (mp-21276) <1 1 1> <0 0 1> 0.005 248.9
C (mp-66) <1 0 0> <1 1 0> 0.015 166.3
LiF (mp-1138) <1 0 0> <1 1 0> 0.015 166.3
Ge (mp-32) <1 0 0> <1 1 0> 0.015 166.3
MgO (mp-1265) <1 0 0> <0 1 0> 0.017 108.9
TiO2 (mp-390) <0 0 1> <0 1 0> 0.017 217.8
Fe3O4 (mp-19306) <1 0 0> <0 1 0> 0.021 217.8
GaN (mp-804) <0 0 1> <0 0 1> 0.027 248.9
WS2 (mp-224) <0 0 1> <0 0 1> 0.029 248.9
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.030 248.9
GaAs (mp-2534) <1 0 0> <1 1 0> 0.031 166.3
MgF2 (mp-1249) <1 0 0> <0 1 0> 0.035 217.8
LiGaO2 (mp-5854) <0 1 1> <0 1 0> 0.045 217.8
ZnSe (mp-1190) <1 0 0> <1 1 0> 0.048 166.3
InP (mp-20351) <1 1 1> <0 0 1> 0.067 248.9
CdS (mp-672) <0 0 1> <0 0 1> 0.097 248.9
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.107 185.8
BaTiO3 (mp-5986) <1 1 0> <0 1 0> 0.109 217.8
TiO2 (mp-390) <1 0 0> <1 0 1> 0.114 150.5
KCl (mp-23193) <1 0 0> <1 1 0> 0.129 166.3
InP (mp-20351) <1 1 0> <0 0 1> 0.136 248.9
Au (mp-81) <1 1 0> <0 0 1> 0.143 248.9
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.169 165.9
Ag (mp-124) <1 1 0> <0 0 1> 0.200 248.9
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.207 165.9
C (mp-48) <1 1 1> <0 1 1> 0.239 136.9
C (mp-48) <1 0 0> <1 0 0> 0.248 251.2
Bi2Se3 (mp-541837) <1 0 0> <0 0 1> 0.251 248.9
GaN (mp-804) <1 0 0> <1 0 1> 0.251 150.5
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.275 125.6
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.304 165.9
Al2O3 (mp-1143) <1 1 0> <0 1 0> 0.305 108.9
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.308 165.9
GdScO3 (mp-5690) <0 1 1> <0 0 1> 0.311 165.9
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.323 251.2
WSe2 (mp-1821) <1 0 0> <1 0 1> 0.332 150.5
MoSe2 (mp-1634) <1 0 0> <1 0 1> 0.333 150.5
PbS (mp-21276) <1 1 0> <0 0 1> 0.374 248.9
Ni (mp-23) <1 0 0> <0 0 1> 0.408 248.9
Mg (mp-153) <1 0 0> <1 0 1> 0.429 150.5
BN (mp-984) <0 0 1> <0 1 0> 0.460 108.9
AlN (mp-661) <1 0 0> <1 0 0> 0.492 125.6
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.551 165.9
DyScO3 (mp-31120) <0 0 1> <1 1 1> 0.562 185.8
ZnO (mp-2133) <1 1 0> <0 0 1> 0.576 248.9
Y3Fe5O12 (mp-19648) <1 0 0> <1 1 0> 1.106 166.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
65 21 22 0 0 0
21 48 17 0 0 0
22 17 59 0 0 0
0 0 0 20 0 0
0 0 0 0 25 0
0 0 0 0 0 22
Compliance Tensor Sij (10-12Pa-1)
19.2 -6.6 -5.2 0 0 0
-6.6 25.3 -4.9 0 0 0
-5.2 -4.9 20.3 0 0 0
0 0 0 50.7 0 0
0 0 0 0 39.3 0
0 0 0 0 0 46.3
Shear Modulus GV
21 GPa
Bulk Modulus KV
33 GPa
Shear Modulus GR
20 GPa
Bulk Modulus KR
32 GPa
Shear Modulus GVRH
21 GPa
Bulk Modulus KVRH
32 GPa
Elastic Anisotropy
0.13
Poisson's Ratio
0.24

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ho5NiSb2 (mp-640383) 0.4800 0.000 3
Ce5Ge2Ru (mp-21651) 0.4282 0.000 3
RbNd2I5 (mp-570360) 0.5741 0.136 3
Ce5Ge2Rh (mp-542005) 0.3797 0.000 3
KPb2Cl5 (mp-607267) 0.5855 0.000 3
Ti5P3 (mp-680570) 0.3616 0.000 2
Ca5Sb3 (mp-17564) 0.1562 0.000 2
Sc5As3 (mp-505002) 0.2535 0.000 2
Yb5Sb3 (mp-16826) 0.1230 0.005 2
Yb5Bi3 (mp-567280) 0.0777 0.000 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: Ca_sv Bi
Final Energy/Atom
-3.5531 eV
Corrected Energy
-113.6996 eV
-113.6996 eV = -113.6996 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 616533
  • 2140
Submitted by
User remarks:
  • High pressure experimental phase
  • Calcium bismuthide (5/3)

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)