material

Ca(MnBi)2

ID:

mp-29615

DOI:

10.17188/1204060


Tags: Calcium manganese bismuth (1/2/2)

Material Details

Final Magnetic Moment
0.496 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
0.669 eV

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

Energy Above Hull / Atom
0.992 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
6.58 g/cm3

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

Decomposes To
CaBi2 + Mn
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
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal

Electronic Structure

Topological data for ICSD ID 41791 from Topological Materials Database
Topological Classification
TI*
Subclassification
SEBR
* Topological insulator
Split 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]
Mg (mp-153) <0 0 1> <0 0 1> 0.000 166.8
Te2Mo (mp-602) <1 1 1> <1 0 0> 0.001 286.1
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.001 222.4
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.001 185.8
SiC (mp-7631) <1 0 1> <1 0 0> 0.004 143.0
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.004 178.8
CeO2 (mp-20194) <1 1 1> <1 1 0> 0.004 309.7
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.005 166.8
WS2 (mp-224) <0 0 1> <0 0 1> 0.005 166.8
Si (mp-149) <1 0 0> <1 0 0> 0.005 178.8
Si (mp-149) <1 1 1> <1 1 0> 0.005 309.7
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.005 241.0
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.007 296.6
TePb (mp-19717) <1 0 0> <1 0 0> 0.008 214.5
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.010 92.7
Mg (mp-153) <1 0 1> <1 0 1> 0.012 281.9
SiC (mp-11714) <0 0 1> <0 0 1> 0.012 74.1
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.012 178.8
KTaO3 (mp-3614) <1 0 0> <1 1 1> 0.014 64.6
SiC (mp-7631) <0 0 1> <0 0 1> 0.014 74.1
TePb (mp-19717) <1 1 1> <0 0 1> 0.015 74.1
Ga2O3 (mp-886) <1 0 1> <1 1 1> 0.015 323.2
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.023 185.8
NaCl (mp-22862) <1 1 1> <0 0 1> 0.024 55.6
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.026 107.3
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.029 286.1
Al (mp-134) <1 0 0> <1 1 1> 0.034 64.6
BaTiO3 (mp-5986) <0 0 1> <1 1 1> 0.036 64.6
YVO4 (mp-19133) <0 0 1> <1 1 1> 0.040 258.6
NaCl (mp-22862) <1 0 0> <0 0 1> 0.042 352.2
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.044 321.8
GaN (mp-804) <1 0 1> <1 0 0> 0.052 286.1
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.052 185.8
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.058 185.8
Al (mp-134) <1 1 0> <0 0 1> 0.059 92.7
CdS (mp-672) <1 1 1> <1 1 1> 0.060 258.6
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.061 278.0
SiC (mp-7631) <1 1 1> <1 1 0> 0.062 247.7
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.062 166.8
GaAs (mp-2534) <1 1 0> <1 1 0> 0.067 185.8
Ni (mp-23) <1 1 0> <1 1 1> 0.068 258.6
Fe2O3 (mp-24972) <0 0 1> <1 0 1> 0.072 161.1
C (mp-48) <0 0 1> <0 0 1> 0.072 129.8
BN (mp-984) <0 0 1> <0 0 1> 0.073 166.8
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.073 92.7
LiF (mp-1138) <1 1 1> <0 0 1> 0.074 352.2
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.077 143.0
GaSe (mp-1943) <0 0 1> <0 0 1> 0.079 166.8
WS2 (mp-224) <1 1 1> <0 0 1> 0.083 241.0
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.084 161.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
47 18 28 -7 0 0
18 47 28 7 0 0
28 28 56 0 0 0
-7 7 0 18 0 0
0 0 0 0 18 -7
0 0 0 0 -7 14
Compliance Tensor Sij (10-12Pa-1)
34.6 -7.3 -13.7 15.7 0 0
-7.3 34.6 -13.7 -15.7 0 0
-13.7 -13.7 31.5 0 0 0
15.7 -15.7 0 68.5 0 0
0 0 0 0 68.5 31.3
0 0 0 0 31.3 83.8
Shear Modulus GV
15 GPa
Bulk Modulus KV
33 GPa
Shear Modulus GR
12 GPa
Bulk Modulus KR
32 GPa
Shear Modulus GVRH
14 GPa
Bulk Modulus KVRH
33 GPa
Elastic Anisotropy
1.04
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li2NdAs2 (mp-7779) 0.0697 0.114 3
Li2PrAs2 (mp-7778) 0.0758 0.104 3
Li2PrP2 (mp-7777) 0.0979 0.141 3
Mn2ZnAs2 (mp-8322) 0.0904 0.410 3
Yb(MnSb)2 (mp-4836) 0.0821 0.204 3
Li6Mn(FeO3)2 (mp-764386) 0.3549 0.040 4
LiFeCuS2 (mp-755288) 0.3354 0.262 4
Mg3As2 (mp-7891) 0.3713 0.018 2
Bi2O3 (mp-1017552) 0.3678 0.071 2
Pu2O3 (mp-21423) 0.4072 0.073 2
Mg3Bi2 (mp-569018) 0.3112 0.000 2
Mg3Sb2 (mp-2646) 0.2757 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 Mn_pv Bi
Final Energy/Atom
-4.9497 eV
Corrected Energy
-24.7483 eV
-24.7483 eV = -24.7483 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 41791
Submitted by
User remarks:
  • Calcium manganese 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)