material

Ca(MgBi)2
ID:

mp-29208
DOI:

10.17188/1203581

Tags: Calcium magnesium bismuth (1/2/2) Bismuth calcium magnesium (2/1/2)

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
-0.529 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
5.44 g/cm3

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

Decomposes To
Stable
Band Gap
0.389 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
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal

Electronic Structure

Topological data for ICSD ID 100048 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]
GaSe (mp-1943) <0 0 1> <0 0 1> 0.000 239.7
LiF (mp-1138) <1 1 1> <0 0 1> 0.001 259.6
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.001 20.0
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.002 257.5
GaTe (mp-542812) <1 0 0> <0 0 1> 0.003 179.7
YAlO3 (mp-3792) <1 0 1> <1 0 1> 0.018 295.4
Au (mp-81) <1 0 0> <0 0 1> 0.030 139.8
BN (mp-984) <1 0 0> <1 1 0> 0.030 193.1
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.032 259.6
GaP (mp-2490) <1 1 0> <1 1 0> 0.037 128.8
GaN (mp-804) <0 0 1> <0 0 1> 0.037 79.9
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.037 128.8
C (mp-66) <1 0 0> <1 0 1> 0.039 295.4
AlN (mp-661) <0 0 1> <0 0 1> 0.040 59.9
ZnO (mp-2133) <0 0 1> <0 0 1> 0.040 179.7
WSe2 (mp-1821) <1 0 1> <1 1 0> 0.045 257.5
Ga2O3 (mp-886) <0 1 0> <1 0 1> 0.053 211.0
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.054 159.8
Ag (mp-124) <1 0 0> <0 0 1> 0.059 139.8
SiC (mp-11714) <1 1 0> <1 1 0> 0.061 321.9
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.073 259.6
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.076 179.7
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.077 179.7
Te2W (mp-22693) <1 0 0> <1 0 0> 0.081 297.4
SiC (mp-7631) <1 0 0> <1 0 0> 0.085 185.8
GaTe (mp-542812) <0 0 1> <0 0 1> 0.086 299.6
Mg (mp-153) <1 0 1> <1 0 1> 0.087 168.8
LaF3 (mp-905) <1 1 0> <0 0 1> 0.088 279.6
Ni (mp-23) <1 1 1> <0 0 1> 0.095 259.6
NaCl (mp-22862) <1 0 0> <0 0 1> 0.096 359.5
Ni (mp-23) <1 0 0> <0 0 1> 0.097 219.7
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.098 297.4
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.098 159.8
YAlO3 (mp-3792) <0 1 0> <1 1 1> 0.099 269.6
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.107 159.8
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.107 59.9
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.110 128.8
LiGaO2 (mp-5854) <1 0 1> <1 1 1> 0.111 134.8
AlN (mp-661) <1 1 0> <1 1 0> 0.113 321.9
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.119 319.5
Si (mp-149) <1 1 0> <1 1 0> 0.124 128.8
Mg (mp-153) <1 1 1> <1 1 1> 0.125 269.6
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.129 128.8
MoSe2 (mp-1634) <1 0 1> <1 1 0> 0.134 257.5
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.137 260.2
GaN (mp-804) <1 0 1> <1 0 1> 0.137 168.8
TiO2 (mp-390) <1 0 1> <1 1 0> 0.138 321.9
CdS (mp-672) <1 0 0> <0 0 1> 0.138 339.5
C (mp-48) <0 0 1> <0 0 1> 0.143 139.8
Si (mp-149) <1 0 0> <1 1 1> 0.144 269.6
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
66 23 19 -3 0 0
23 66 19 3 0 0
19 19 58 0 0 0
-3 3 0 23 0 0
0 0 0 0 23 -3
0 0 0 0 -3 21
Compliance Tensor Sij (10-12Pa-1)
18.4 -5.5 -4.1 3.2 0 0
-5.5 18.4 -4.1 -3.2 0 0
-4.1 -4.1 19.8 0 0 0
3.2 -3.2 0 45.2 0 0
0 0 0 0 45.2 6.4
0 0 0 0 6.4 47.8
Shear Modulus GV
22 GPa
Bulk Modulus KV
35 GPa
Shear Modulus GR
22 GPa
Bulk Modulus KR
34 GPa
Shear Modulus GVRH
22 GPa
Bulk Modulus KVRH
35 GPa
Elastic Anisotropy
0.10
Poisson's Ratio
0.24

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
15.89 -0.00 0.00
-0.00 15.89 0.00
0.00 0.00 18.47
Dielectric Tensor εij (total)
22.83 -0.00 0.00
-0.00 22.83 0.00
0.00 0.00 27.04
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
16.75
Polycrystalline dielectric constant εpoly
(total)
24.24
Refractive Index n
4.09
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li2NdAs2 (mp-7779) 0.0773 0.114 3
Li2PrAs2 (mp-7778) 0.0872 0.104 3
Yb(MgBi)2 (mp-1068042) 0.0223 0.000 3
Li2PrP2 (mp-7777) 0.0819 0.141 3
Yb(MgSb)2 (mp-10996) 0.0776 0.000 3
Li6Mn(FeO3)2 (mp-764386) 0.2756 0.040 4
LiFeCuS2 (mp-755288) 0.2932 0.124 4
Mg3As2 (mp-7891) 0.2365 0.020 2
Bi2O3 (mp-1017552) 0.2766 0.071 2
Pu2O3 (mp-21423) 0.2932 0.091 2
Mg3Bi2 (mp-569018) 0.2417 0.000 2
Mg3Sb2 (mp-2646) 0.1813 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 Mg_pv Bi
Final Energy/Atom
-3.1260 eV
Corrected Energy
-15.6298 eV
-15.6298 eV = -15.6298 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 100048
  • 261988
Submitted by
User remarks:
  • Calcium magnesium bismuth (1/2/2)

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)